GENERAL INFO

Title: 000010718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -894.673668262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7863 -1.0961 0.0605 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2537 -111.1752 -113.1901 18.6209 2.6030 -2.7702

JOB |

Energies

Energy Value Units
SCF Done: -894.673667491 Eh
Zero-point correction 0.222627 Eh
Thermal correction to Energy 0.238385 Eh
Thermal correction to Enthalpy 0.239329 Eh
Thermal correction to Gibbs Free Energy 0.178007 Eh
Sum of electronic and zero-point Energies -894.451041 Eh
Sum of electronic and thermal Energies -894.435283 Eh
Sum of electronic and thermal Enthalpies -894.434338 Eh
Sum of electronic and thermal Free Energies -894.495661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7908 1.0849 0.0528 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4065 -111.1523 -113.4723 18.4568 -2.9872 2.9049

Report data Creative Commons License
This HTML file Creative Commons License