GENERAL INFO

Title: 000091597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -912.851001191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8580 2.5224 2.1023 3.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0043 -121.4970 -117.4218 6.7976 -8.8582 8.9960

JOB |

Energies

Energy Value Units
SCF Done: -912.850904507 Eh
Zero-point correction 0.240334 Eh
Thermal correction to Energy 0.256907 Eh
Thermal correction to Enthalpy 0.257851 Eh
Thermal correction to Gibbs Free Energy 0.194762 Eh
Sum of electronic and zero-point Energies -912.610570 Eh
Sum of electronic and thermal Energies -912.593997 Eh
Sum of electronic and thermal Enthalpies -912.593053 Eh
Sum of electronic and thermal Free Energies -912.656143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1062 -2.3593 -2.0565 3.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2081 -120.9014 -117.8869 -8.2415 8.0668 8.7754

Report data Creative Commons License
This HTML file Creative Commons License