GENERAL INFO

Title: 000082134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 2
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: -590.864056619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8416 5.9462 0.1972 6.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6321 -74.5115 -79.2428 -13.8939 0.5604 -0.3196

JOB |

Energies

Energy Value Units
SCF Done: -590.864061584 Eh
Zero-point correction 0.167160 Eh
Thermal correction to Energy 0.178444 Eh
Thermal correction to Enthalpy 0.179388 Eh
Thermal correction to Gibbs Free Energy 0.128867 Eh
Sum of electronic and zero-point Energies -590.696901 Eh
Sum of electronic and thermal Energies -590.685617 Eh
Sum of electronic and thermal Enthalpies -590.684673 Eh
Sum of electronic and thermal Free Energies -590.735195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0147 -5.8797 0.3955 6.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2505 -75.3023 -79.2995 12.6299 -1.1923 0.2030

Report data Creative Commons License
This HTML file Creative Commons License