GENERAL INFO

Title: 000118003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -675.405003172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 -2.2611 1.3084 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6357 -96.3313 -96.5081 -13.8687 7.0748 4.9561

JOB |

Energies

Energy Value Units
SCF Done: -675.404984988 Eh
Zero-point correction 0.332391 Eh
Thermal correction to Energy 0.351341 Eh
Thermal correction to Enthalpy 0.352285 Eh
Thermal correction to Gibbs Free Energy 0.282019 Eh
Sum of electronic and zero-point Energies -675.072594 Eh
Sum of electronic and thermal Energies -675.053644 Eh
Sum of electronic and thermal Enthalpies -675.052700 Eh
Sum of electronic and thermal Free Energies -675.122966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 -2.4871 0.8593 2.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2761 -98.1386 -93.5067 -16.2425 5.2183 2.8704

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