GENERAL INFO

Title: 000031235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.829933119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 0.0222 -2.1851 2.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3715 -53.4175 -64.0038 2.3670 -9.5744 2.5371

JOB |

Energies

Energy Value Units
SCF Done: -440.829913533 Eh
Zero-point correction 0.175179 Eh
Thermal correction to Energy 0.184786 Eh
Thermal correction to Enthalpy 0.185730 Eh
Thermal correction to Gibbs Free Energy 0.139443 Eh
Sum of electronic and zero-point Energies -440.654735 Eh
Sum of electronic and thermal Energies -440.645128 Eh
Sum of electronic and thermal Enthalpies -440.644183 Eh
Sum of electronic and thermal Free Energies -440.690470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4302 -0.2773 -2.1711 2.2306

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9862 -52.9535 -64.6091 1.2353 -9.4181 1.1304

Report data Creative Commons License
This HTML file Creative Commons License