GENERAL INFO

Title: 000051057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 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: -575.575831834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 -0.2201 -0.2955 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3774 -79.1090 -88.7706 -3.5949 1.2744 -0.6967

JOB |

Energies

Energy Value Units
SCF Done: -575.575853116 Eh
Zero-point correction 0.253762 Eh
Thermal correction to Energy 0.266876 Eh
Thermal correction to Enthalpy 0.267820 Eh
Thermal correction to Gibbs Free Energy 0.213442 Eh
Sum of electronic and zero-point Energies -575.322091 Eh
Sum of electronic and thermal Energies -575.308978 Eh
Sum of electronic and thermal Enthalpies -575.308033 Eh
Sum of electronic and thermal Free Energies -575.362411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4730 0.3047 -0.3054 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4842 -78.5591 -88.8304 -3.8438 -1.1756 0.2609

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