GENERAL INFO

Title: 000120841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -457.796479666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6348 1.7854 -0.1425 2.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0000 -61.8969 -62.8487 5.2054 -2.1132 1.7784

JOB |

Energies

Energy Value Units
SCF Done: -457.796440344 Eh
Zero-point correction 0.170812 Eh
Thermal correction to Energy 0.179826 Eh
Thermal correction to Enthalpy 0.180770 Eh
Thermal correction to Gibbs Free Energy 0.135623 Eh
Sum of electronic and zero-point Energies -457.625628 Eh
Sum of electronic and thermal Energies -457.616614 Eh
Sum of electronic and thermal Enthalpies -457.615670 Eh
Sum of electronic and thermal Free Energies -457.660817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6229 1.7670 0.3524 2.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7658 -61.6687 -63.2451 -4.9204 -2.6719 -1.6280

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