GENERAL INFO

Title: 000160824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101882
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: -420.998834812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7433 -50.5061 -66.9380 -4.4380 0.0157 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -420.998825512 Eh
Zero-point correction 0.184601 Eh
Thermal correction to Energy 0.196179 Eh
Thermal correction to Enthalpy 0.197123 Eh
Thermal correction to Gibbs Free Energy 0.148661 Eh
Sum of electronic and zero-point Energies -420.814224 Eh
Sum of electronic and thermal Energies -420.802647 Eh
Sum of electronic and thermal Enthalpies -420.801703 Eh
Sum of electronic and thermal Free Energies -420.850164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8968 -50.3528 -66.9379 -4.5172 -0.0155 0.0093

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