GENERAL INFO

Title: 000144155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77424
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: -576.757790092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 2.0899 -0.0031 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4114 -78.8242 -88.2613 -0.0084 2.2749 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -576.757786081 Eh
Zero-point correction 0.276704 Eh
Thermal correction to Energy 0.289909 Eh
Thermal correction to Enthalpy 0.290853 Eh
Thermal correction to Gibbs Free Energy 0.238392 Eh
Sum of electronic and zero-point Energies -576.481082 Eh
Sum of electronic and thermal Energies -576.467877 Eh
Sum of electronic and thermal Enthalpies -576.466933 Eh
Sum of electronic and thermal Free Energies -576.519394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 -2.0900 -0.0050 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5455 -79.0823 -88.1272 -0.0093 -2.5718 0.0321

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