GENERAL INFO

Title: 000032040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.331293001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6761 -1.2959 -1.1256 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0147 -71.1157 -68.0823 -1.3137 3.4875 2.2925

JOB |

Energies

Energy Value Units
SCF Done: -518.331286088 Eh
Zero-point correction 0.219976 Eh
Thermal correction to Energy 0.232164 Eh
Thermal correction to Enthalpy 0.233108 Eh
Thermal correction to Gibbs Free Energy 0.180943 Eh
Sum of electronic and zero-point Energies -518.111310 Eh
Sum of electronic and thermal Energies -518.099122 Eh
Sum of electronic and thermal Enthalpies -518.098178 Eh
Sum of electronic and thermal Free Energies -518.150343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -0.4835 1.6068 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4029 -72.2884 -66.8587 2.9913 3.0263 0.6283

Report data Creative Commons License
This HTML file Creative Commons License