GENERAL INFO

Title: 000292937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.847767830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7014 1.6958 2.3724 4.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5935 -103.4864 -113.6859 -12.1087 2.8308 -2.5016

JOB |

Energies

Energy Value Units
SCF Done: -895.847733670 Eh
Zero-point correction 0.241501 Eh
Thermal correction to Energy 0.259567 Eh
Thermal correction to Enthalpy 0.260512 Eh
Thermal correction to Gibbs Free Energy 0.193630 Eh
Sum of electronic and zero-point Energies -895.606233 Eh
Sum of electronic and thermal Energies -895.588166 Eh
Sum of electronic and thermal Enthalpies -895.587222 Eh
Sum of electronic and thermal Free Energies -895.654104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6067 -2.9773 0.5785 4.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6786 -110.7941 -106.9336 -6.8217 -10.6736 4.8296

Report data Creative Commons License
This HTML file Creative Commons License