GENERAL INFO

Title: 000277488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O3
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: -950.731884135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5290 -7.6806 -2.2950 8.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1605 -138.0621 -127.2885 -6.4515 -0.1171 2.6186

JOB |

Energies

Energy Value Units
SCF Done: -950.731889239 Eh
Zero-point correction 0.241978 Eh
Thermal correction to Energy 0.260531 Eh
Thermal correction to Enthalpy 0.261475 Eh
Thermal correction to Gibbs Free Energy 0.193240 Eh
Sum of electronic and zero-point Energies -950.489911 Eh
Sum of electronic and thermal Energies -950.471358 Eh
Sum of electronic and thermal Enthalpies -950.470414 Eh
Sum of electronic and thermal Free Energies -950.538649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0372 -8.0593 -1.5934 8.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3391 -134.2026 -128.0696 -9.8395 2.5537 2.4611

Report data Creative Commons License
This HTML file Creative Commons License