GENERAL INFO

Title: 000136165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -344.814870866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8147 -1.1561 0.1217 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0171 -48.6111 -47.0490 1.8208 0.3664 2.2387

JOB |

Energies

Energy Value Units
SCF Done: -344.814884446 Eh
Zero-point correction 0.179094 Eh
Thermal correction to Energy 0.185750 Eh
Thermal correction to Enthalpy 0.186694 Eh
Thermal correction to Gibbs Free Energy 0.148712 Eh
Sum of electronic and zero-point Energies -344.635791 Eh
Sum of electronic and thermal Energies -344.629135 Eh
Sum of electronic and thermal Enthalpies -344.628190 Eh
Sum of electronic and thermal Free Energies -344.666172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7556 -0.2376 -1.2271 2.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5651 -47.5291 -49.7020 1.7151 -3.0113 -1.5716

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