GENERAL INFO

Title: 000117782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90391
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: -518.380086707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8916 -1.1912 -0.4009 1.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1113 -71.1523 -67.6724 -4.9697 1.6249 1.2330

JOB |

Energies

Energy Value Units
SCF Done: -518.380044237 Eh
Zero-point correction 0.224450 Eh
Thermal correction to Energy 0.235886 Eh
Thermal correction to Enthalpy 0.236830 Eh
Thermal correction to Gibbs Free Energy 0.185502 Eh
Sum of electronic and zero-point Energies -518.155594 Eh
Sum of electronic and thermal Energies -518.144159 Eh
Sum of electronic and thermal Enthalpies -518.143214 Eh
Sum of electronic and thermal Free Energies -518.194542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9212 -1.1972 0.3049 1.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1725 -70.8311 -67.9221 4.9723 1.7767 -1.5687

Report data Creative Commons License
This HTML file Creative Commons License