GENERAL INFO

Title: 000141292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.939053236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1965 0.0007 -0.0018 3.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5921 -56.1423 -56.1488 -0.0075 -0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -420.939067776 Eh
Zero-point correction 0.188879 Eh
Thermal correction to Energy 0.196734 Eh
Thermal correction to Enthalpy 0.197678 Eh
Thermal correction to Gibbs Free Energy 0.156634 Eh
Sum of electronic and zero-point Energies -420.750188 Eh
Sum of electronic and thermal Energies -420.742334 Eh
Sum of electronic and thermal Enthalpies -420.741389 Eh
Sum of electronic and thermal Free Energies -420.782434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1965 0.0003 0.0016 3.1965

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2061 -56.1425 -56.1487 0.0064 -0.0049 -0.0004

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