GENERAL INFO

Title: 000002391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1203.84751148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6138 1.4444 0.7645 1.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8786 -129.1752 -153.0443 -3.3016 19.9881 3.1237

JOB |

Energies

Energy Value Units
SCF Done: -1203.84749833 Eh
Zero-point correction 0.353548 Eh
Thermal correction to Energy 0.378523 Eh
Thermal correction to Enthalpy 0.379467 Eh
Thermal correction to Gibbs Free Energy 0.293429 Eh
Sum of electronic and zero-point Energies -1203.493950 Eh
Sum of electronic and thermal Energies -1203.468975 Eh
Sum of electronic and thermal Enthalpies -1203.468031 Eh
Sum of electronic and thermal Free Energies -1203.554069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6451 1.3379 0.9198 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2106 -129.0660 -149.6297 -3.5586 19.8455 3.4043

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