GENERAL INFO

Title: coumoxystrobin_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424345
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1459.44106947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 3.1523 -0.2498 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7888 -186.1299 -189.8205 -5.6308 3.1504 -3.8168

JOB |

Energies

Energy Value Units
SCF Done: -1459.44106947 Eh
Zero-point correction 0.489826 Eh
Thermal correction to Energy 0.521214 Eh
Thermal correction to Enthalpy 0.522159 Eh
Thermal correction to Gibbs Free Energy 0.423929 Eh
Sum of electronic and zero-point Energies -1458.951243 Eh
Sum of electronic and thermal Energies -1458.919855 Eh
Sum of electronic and thermal Enthalpies -1458.918911 Eh
Sum of electronic and thermal Free Energies -1459.017141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 3.1523 -0.2498 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7888 -186.1299 -189.8205 -5.6308 3.1505 -3.8168

JOB |

Energies

Energy Value Units
SCF Done: -1459.44106947 Eh

Energy Value Units
HF -1459.4410695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 3.1523 -0.2498 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7888 -186.1299 -189.8205 -5.6308 3.1504 -3.8168

JOB |

Energies

Energy Value Units
SCF Done: -1459.44106947 Eh

Energy Value Units
HF -1459.4410695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 3.1523 -0.2498 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7888 -186.1299 -189.8205 -5.6308 3.1504 -3.8168

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1459.54446307 Eh

Energy Value Units
HF -1459.5444631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9551 3.1654 -0.1686 3.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0029 -186.1216 -189.5449 -5.0524 3.3548 -3.9918

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