GENERAL INFO

Title: 000231792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.601750962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 -1.9509 -0.5537 2.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6384 -70.8172 -67.9728 1.8973 3.6587 -0.5274

JOB |

Energies

Energy Value Units
SCF Done: -519.601717078 Eh
Zero-point correction 0.243990 Eh
Thermal correction to Energy 0.258197 Eh
Thermal correction to Enthalpy 0.259141 Eh
Thermal correction to Gibbs Free Energy 0.200830 Eh
Sum of electronic and zero-point Energies -519.357727 Eh
Sum of electronic and thermal Energies -519.343520 Eh
Sum of electronic and thermal Enthalpies -519.342576 Eh
Sum of electronic and thermal Free Energies -519.400887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8946 0.8862 -1.7777 2.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0821 -68.7338 -71.0764 -3.2955 0.6571 1.3613

Report data Creative Commons License
This HTML file Creative Commons License