GENERAL INFO

Title: 000274361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -896.903131866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7862 1.2870 0.4348 8.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9958 -107.5884 -108.8667 1.5562 1.3313 -0.6766

JOB |

Energies

Energy Value Units
SCF Done: -896.903117592 Eh
Zero-point correction 0.269228 Eh
Thermal correction to Energy 0.284202 Eh
Thermal correction to Enthalpy 0.285146 Eh
Thermal correction to Gibbs Free Energy 0.225579 Eh
Sum of electronic and zero-point Energies -896.633889 Eh
Sum of electronic and thermal Energies -896.618916 Eh
Sum of electronic and thermal Enthalpies -896.617971 Eh
Sum of electronic and thermal Free Energies -896.677538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7718 0.0480 -1.4502 8.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7684 -108.2975 -108.1854 1.0974 -2.1417 0.9828

Report data Creative Commons License
This HTML file Creative Commons License