GENERAL INFO

Title: 000061347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44883
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: -382.911459493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5865 -1.3668 1.1623 4.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1559 -52.3051 -56.3367 -5.6011 -0.3074 2.3458

JOB |

Energies

Energy Value Units
SCF Done: -382.911489038 Eh
Zero-point correction 0.180694 Eh
Thermal correction to Energy 0.190187 Eh
Thermal correction to Enthalpy 0.191131 Eh
Thermal correction to Gibbs Free Energy 0.144530 Eh
Sum of electronic and zero-point Energies -382.730795 Eh
Sum of electronic and thermal Energies -382.721302 Eh
Sum of electronic and thermal Enthalpies -382.720358 Eh
Sum of electronic and thermal Free Energies -382.766959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5735 0.7298 1.6745 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9444 -51.1621 -57.4993 -5.2682 -2.5231 -0.0616

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