GENERAL INFO

Title: 000161243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 1 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.88462715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9812 -2.1434 0.0685 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9724 -106.6485 -151.7386 7.7527 2.9723 3.9623

JOB |

Energies

Energy Value Units
SCF Done: -1238.88464087 Eh
Zero-point correction 0.325752 Eh
Thermal correction to Energy 0.347488 Eh
Thermal correction to Enthalpy 0.348432 Eh
Thermal correction to Gibbs Free Energy 0.275104 Eh
Sum of electronic and zero-point Energies -1238.558889 Eh
Sum of electronic and thermal Energies -1238.537153 Eh
Sum of electronic and thermal Enthalpies -1238.536209 Eh
Sum of electronic and thermal Free Energies -1238.609537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1178 -2.0043 0.5757 2.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1090 -107.3354 -151.8492 -5.9821 0.0319 -3.4407

Report data Creative Commons License
This HTML file Creative Commons License