GENERAL INFO

Title: 000076083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47528
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: -420.970611036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5199 -0.9560 -0.3378 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6255 -51.4941 -64.6393 1.7399 -0.4114 1.2962

JOB |

Energies

Energy Value Units
SCF Done: -420.970633161 Eh
Zero-point correction 0.186657 Eh
Thermal correction to Energy 0.196568 Eh
Thermal correction to Enthalpy 0.197512 Eh
Thermal correction to Gibbs Free Energy 0.152339 Eh
Sum of electronic and zero-point Energies -420.783976 Eh
Sum of electronic and thermal Energies -420.774065 Eh
Sum of electronic and thermal Enthalpies -420.773121 Eh
Sum of electronic and thermal Free Energies -420.818294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4812 1.0023 -0.3731 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8681 -52.0646 -64.4253 2.1037 -0.1302 -2.1837

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