GENERAL INFO

Title: 000002390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 3
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: -990.103285974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7743 1.7905 2.1075 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2952 -123.5582 -140.3071 -16.6081 -19.1120 -3.3595

JOB |

Energies

Energy Value Units
SCF Done: -990.103263603 Eh
Zero-point correction 0.271496 Eh
Thermal correction to Energy 0.291425 Eh
Thermal correction to Enthalpy 0.292370 Eh
Thermal correction to Gibbs Free Energy 0.217971 Eh
Sum of electronic and zero-point Energies -989.831768 Eh
Sum of electronic and thermal Energies -989.811838 Eh
Sum of electronic and thermal Enthalpies -989.810894 Eh
Sum of electronic and thermal Free Energies -989.885292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8870 2.1396 1.4859 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6146 -141.3414 -124.4635 18.5440 12.6418 -3.3001

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