GENERAL INFO

Title: 000052271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -1027.12551071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7405 -5.8751 1.5409 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2419 -127.7019 -126.3766 -27.0146 -17.3772 -0.3185

JOB |

Energies

Energy Value Units
SCF Done: -1027.12553200 Eh
Zero-point correction 0.268700 Eh
Thermal correction to Energy 0.288036 Eh
Thermal correction to Enthalpy 0.288980 Eh
Thermal correction to Gibbs Free Energy 0.217553 Eh
Sum of electronic and zero-point Energies -1026.856832 Eh
Sum of electronic and thermal Energies -1026.837496 Eh
Sum of electronic and thermal Enthalpies -1026.836552 Eh
Sum of electronic and thermal Free Energies -1026.907979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7685 5.2990 -2.9615 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0498 -127.6856 -126.8496 31.2257 9.6642 -0.1938

Report data Creative Commons License
This HTML file Creative Commons License