GENERAL INFO

Title: 000137204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -498.229369687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5535 0.0039 -0.2113 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7622 -65.9882 -78.7915 -0.0128 1.6482 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -498.229368703 Eh
Zero-point correction 0.216026 Eh
Thermal correction to Energy 0.227021 Eh
Thermal correction to Enthalpy 0.227966 Eh
Thermal correction to Gibbs Free Energy 0.179685 Eh
Sum of electronic and zero-point Energies -498.013343 Eh
Sum of electronic and thermal Energies -498.002347 Eh
Sum of electronic and thermal Enthalpies -498.001403 Eh
Sum of electronic and thermal Free Energies -498.049684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 0.0040 -0.2136 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9710 -65.9882 -78.7665 -0.0126 1.7011 -0.0180

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