GENERAL INFO

Title: 000023413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -598.187801472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3342 -2.1027 0.2856 15.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
8.1163 -73.7266 -80.7664 -4.2730 1.7907 1.5403

JOB |

Energies

Energy Value Units
SCF Done: -598.187793218 Eh
Zero-point correction 0.298715 Eh
Thermal correction to Energy 0.313731 Eh
Thermal correction to Enthalpy 0.314675 Eh
Thermal correction to Gibbs Free Energy 0.255538 Eh
Sum of electronic and zero-point Energies -597.889078 Eh
Sum of electronic and thermal Energies -597.874062 Eh
Sum of electronic and thermal Enthalpies -597.873118 Eh
Sum of electronic and thermal Free Energies -597.932255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4348 -1.6655 0.0525 14.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
2.5103 -73.6190 -81.2045 -2.2316 0.0064 0.1177

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