GENERAL INFO

Title: 000122383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91965
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: -420.970269942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1099 0.2224 0.2097 0.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2992 -63.4275 -60.9101 6.6901 2.2026 0.7943

JOB |

Energies

Energy Value Units
SCF Done: -420.970272967 Eh
Zero-point correction 0.184864 Eh
Thermal correction to Energy 0.194577 Eh
Thermal correction to Enthalpy 0.195521 Eh
Thermal correction to Gibbs Free Energy 0.148834 Eh
Sum of electronic and zero-point Energies -420.785409 Eh
Sum of electronic and thermal Energies -420.775696 Eh
Sum of electronic and thermal Enthalpies -420.774752 Eh
Sum of electronic and thermal Free Energies -420.821438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1116 -0.2738 0.1342 0.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4278 -62.6376 -61.5912 7.1328 -0.1079 -1.3554

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