GENERAL INFO

Title: 000122380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91966
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: -420.970326399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 -1.0314 -0.1133 1.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0938 -64.9849 -61.1452 -7.0792 -1.3712 1.2268

JOB |

Energies

Energy Value Units
SCF Done: -420.970317991 Eh
Zero-point correction 0.184806 Eh
Thermal correction to Energy 0.194517 Eh
Thermal correction to Enthalpy 0.195461 Eh
Thermal correction to Gibbs Free Energy 0.148889 Eh
Sum of electronic and zero-point Energies -420.785512 Eh
Sum of electronic and thermal Energies -420.775801 Eh
Sum of electronic and thermal Enthalpies -420.774857 Eh
Sum of electronic and thermal Free Energies -420.821429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 -1.0325 0.0212 1.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3412 -64.5098 -61.5340 -7.4381 -0.3756 1.6684

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