GENERAL INFO

Title: 000076349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -382.914481885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1070 -3.2995 -0.1647 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9530 -58.9305 -54.3793 -3.0813 -0.0188 0.3400

JOB |

Energies

Energy Value Units
SCF Done: -382.914481853 Eh
Zero-point correction 0.183739 Eh
Thermal correction to Energy 0.191739 Eh
Thermal correction to Enthalpy 0.192683 Eh
Thermal correction to Gibbs Free Energy 0.151130 Eh
Sum of electronic and zero-point Energies -382.730743 Eh
Sum of electronic and thermal Energies -382.722743 Eh
Sum of electronic and thermal Enthalpies -382.721799 Eh
Sum of electronic and thermal Free Energies -382.763352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 3.3159 -0.1744 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8598 -59.3128 -54.3762 -2.9724 0.0019 -0.3326

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