GENERAL INFO

Title: 000163897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -952.065518298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8100 -0.9701 -0.3115 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7452 -132.3916 -121.3863 1.0152 -0.7397 -1.6903

JOB |

Energies

Energy Value Units
SCF Done: -952.065504612 Eh
Zero-point correction 0.269530 Eh
Thermal correction to Energy 0.286865 Eh
Thermal correction to Enthalpy 0.287809 Eh
Thermal correction to Gibbs Free Energy 0.223897 Eh
Sum of electronic and zero-point Energies -951.795975 Eh
Sum of electronic and thermal Energies -951.778640 Eh
Sum of electronic and thermal Enthalpies -951.777696 Eh
Sum of electronic and thermal Free Energies -951.841608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8097 1.0218 -0.0186 3.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9827 -132.8413 -121.1456 1.0902 -0.0604 0.1760

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