GENERAL INFO

Title: orysastrobin_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233658
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H25N5O5
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: -1351.05041641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -1.2471 1.6723 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8019 -146.1355 -156.2666 4.5415 3.1253 -3.9709

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041641 Eh
Zero-point correction 0.424412 Eh
Thermal correction to Energy 0.455776 Eh
Thermal correction to Enthalpy 0.456720 Eh
Thermal correction to Gibbs Free Energy 0.358973 Eh
Sum of electronic and zero-point Energies -1350.626005 Eh
Sum of electronic and thermal Energies -1350.594640 Eh
Sum of electronic and thermal Enthalpies -1350.593696 Eh
Sum of electronic and thermal Free Energies -1350.691443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -1.2471 1.6723 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8019 -146.1355 -156.2666 4.5415 3.1253 -3.9709

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041641 Eh

Energy Value Units
HF -1351.0504164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -1.2471 1.6724 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8019 -146.1355 -156.2666 4.5415 3.1253 -3.9709

JOB |

Energies

Energy Value Units
SCF Done: -1351.05041641 Eh

Energy Value Units
HF -1351.0504164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -1.2471 1.6724 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8019 -146.1355 -156.2666 4.5415 3.1253 -3.9709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.14285478 Eh

Energy Value Units
HF -1351.1428548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 -1.1598 1.6016 3.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3083 -146.4711 -156.3629 3.9383 3.2447 -3.8331

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