GENERAL INFO

Title: 000136522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.919851424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5468 0.6930 -0.0216 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3204 -51.7912 -55.2156 -4.1138 -2.1940 -0.8046

JOB |

Energies

Energy Value Units
SCF Done: -403.919813247 Eh
Zero-point correction 0.191004 Eh
Thermal correction to Energy 0.200220 Eh
Thermal correction to Enthalpy 0.201164 Eh
Thermal correction to Gibbs Free Energy 0.156650 Eh
Sum of electronic and zero-point Energies -403.728809 Eh
Sum of electronic and thermal Energies -403.719594 Eh
Sum of electronic and thermal Enthalpies -403.718649 Eh
Sum of electronic and thermal Free Energies -403.763163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5414 -0.7050 0.0279 1.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0626 -51.7927 -55.3449 -4.0655 2.4246 0.7567

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