GENERAL INFO

Title: 000018745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13319
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: -420.935504758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7307 -57.4562 -57.4292 -8.5818 -0.0043 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -420.935497633 Eh
Zero-point correction 0.181310 Eh
Thermal correction to Energy 0.193247 Eh
Thermal correction to Enthalpy 0.194192 Eh
Thermal correction to Gibbs Free Energy 0.144838 Eh
Sum of electronic and zero-point Energies -420.754188 Eh
Sum of electronic and thermal Energies -420.742250 Eh
Sum of electronic and thermal Enthalpies -420.741306 Eh
Sum of electronic and thermal Free Energies -420.790659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0005 0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3639 -57.8237 -57.4290 -9.1791 -0.0024 -0.0001

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