GENERAL INFO

Title: dimoxystrobin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424322
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H22N2O3
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: -1072.74189261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 -0.5140 1.9064 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -126.1554 -137.4895 -6.4530 1.8964 -5.1684

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189261 Eh
Zero-point correction 0.376847 Eh
Thermal correction to Energy 0.401160 Eh
Thermal correction to Enthalpy 0.402104 Eh
Thermal correction to Gibbs Free Energy 0.321336 Eh
Sum of electronic and zero-point Energies -1072.365045 Eh
Sum of electronic and thermal Energies -1072.340732 Eh
Sum of electronic and thermal Enthalpies -1072.339788 Eh
Sum of electronic and thermal Free Energies -1072.420556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 -0.5140 1.9064 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -126.1554 -137.4895 -6.4530 1.8964 -5.1684

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189261 Eh

Energy Value Units
HF -1072.7418926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 -0.5140 1.9064 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -126.1554 -137.4895 -6.4530 1.8964 -5.1684

JOB |

Energies

Energy Value Units
SCF Done: -1072.74189261 Eh

Energy Value Units
HF -1072.7418926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5835 -0.5140 1.9064 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1618 -126.1554 -137.4895 -6.4530 1.8964 -5.1684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.81626765 Eh

Energy Value Units
HF -1072.8162677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5002 -0.5155 1.8535 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9517 -126.5611 -137.4098 -6.2877 2.0273 -4.8935

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