GENERAL INFO

Title: 000144156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -576.780388299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5601 0.0001 -0.0001 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9528 -75.5197 -89.8131 0.0000 -0.0005 0.3884

JOB |

Energies

Energy Value Units
SCF Done: -576.780387837 Eh
Zero-point correction 0.276180 Eh
Thermal correction to Energy 0.290708 Eh
Thermal correction to Enthalpy 0.291653 Eh
Thermal correction to Gibbs Free Energy 0.235785 Eh
Sum of electronic and zero-point Energies -576.504208 Eh
Sum of electronic and thermal Energies -576.489679 Eh
Sum of electronic and thermal Enthalpies -576.488735 Eh
Sum of electronic and thermal Free Energies -576.544603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 0.0001 0.0001 2.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0750 -75.5203 -89.8126 0.0001 0.0001 -0.3984

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