GENERAL INFO

Title: 000167467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -895.862866372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8125 0.5824 0.1612 4.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4720 -119.4250 -108.6072 5.2801 0.0501 0.2636

JOB |

Energies

Energy Value Units
SCF Done: -895.862866537 Eh
Zero-point correction 0.246068 Eh
Thermal correction to Energy 0.261941 Eh
Thermal correction to Enthalpy 0.262885 Eh
Thermal correction to Gibbs Free Energy 0.202093 Eh
Sum of electronic and zero-point Energies -895.616799 Eh
Sum of electronic and thermal Energies -895.600926 Eh
Sum of electronic and thermal Enthalpies -895.599982 Eh
Sum of electronic and thermal Free Energies -895.660774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8257 -0.4679 0.1478 4.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9793 -119.6545 -108.6097 4.5781 0.0458 -0.2056

Report data Creative Commons License
This HTML file Creative Commons License