GENERAL INFO

Title: 000233104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135627
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: -519.601608903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5027 2.5694 -0.0028 2.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9075 -71.1129 -68.5200 -14.4567 -0.0086 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -519.601609357 Eh
Zero-point correction 0.244935 Eh
Thermal correction to Energy 0.258979 Eh
Thermal correction to Enthalpy 0.259923 Eh
Thermal correction to Gibbs Free Energy 0.202356 Eh
Sum of electronic and zero-point Energies -519.356674 Eh
Sum of electronic and thermal Energies -519.342631 Eh
Sum of electronic and thermal Enthalpies -519.341687 Eh
Sum of electronic and thermal Free Energies -519.399253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4791 -2.5739 -0.0003 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7288 -71.4395 -68.5200 14.6052 0.0083 0.0043

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