GENERAL INFO

Title: 000006094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -515.981332796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8229 -0.3152 0.1595 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7041 -69.9811 -64.0420 -7.3278 2.8726 1.7488

JOB |

Energies

Energy Value Units
SCF Done: -515.981319977 Eh
Zero-point correction 0.176477 Eh
Thermal correction to Energy 0.188138 Eh
Thermal correction to Enthalpy 0.189082 Eh
Thermal correction to Gibbs Free Energy 0.139191 Eh
Sum of electronic and zero-point Energies -515.804843 Eh
Sum of electronic and thermal Energies -515.793182 Eh
Sum of electronic and thermal Enthalpies -515.792238 Eh
Sum of electronic and thermal Free Energies -515.842129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8089 0.3942 0.1420 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2149 -69.6131 -63.8614 -7.6863 -2.5078 -1.3108

Report data Creative Commons License
This HTML file Creative Commons License