GENERAL INFO

Title: 000008391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.601094049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1226 -3.5633 0.0543 7.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1819 -53.8172 -64.8043 -4.8865 -0.1316 0.0753

JOB |

Energies

Energy Value Units
SCF Done: -550.601107234 Eh
Zero-point correction 0.130226 Eh
Thermal correction to Energy 0.138643 Eh
Thermal correction to Enthalpy 0.139587 Eh
Thermal correction to Gibbs Free Energy 0.096774 Eh
Sum of electronic and zero-point Energies -550.470881 Eh
Sum of electronic and thermal Energies -550.462464 Eh
Sum of electronic and thermal Enthalpies -550.461520 Eh
Sum of electronic and thermal Free Energies -550.504334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8799 3.9513 0.0525 7.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4071 -54.4172 -64.8037 -5.8009 0.1513 -0.0975

Report data Creative Commons License
This HTML file Creative Commons License