GENERAL INFO

Title: 000137514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 3
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: -780.131275169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9428 4.1691 -2.7809 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3568 -101.7788 -101.9698 9.0111 0.5754 -3.2704

JOB |

Energies

Energy Value Units
SCF Done: -780.131254257 Eh
Zero-point correction 0.188262 Eh
Thermal correction to Energy 0.202066 Eh
Thermal correction to Enthalpy 0.203010 Eh
Thermal correction to Gibbs Free Energy 0.145803 Eh
Sum of electronic and zero-point Energies -779.942992 Eh
Sum of electronic and thermal Energies -779.929189 Eh
Sum of electronic and thermal Enthalpies -779.928244 Eh
Sum of electronic and thermal Free Energies -779.985451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3136 -1.9555 4.5225 5.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9724 -105.7637 -99.6557 -5.7837 3.1218 -0.7673

Report data Creative Commons License
This HTML file Creative Commons License