GENERAL INFO

Title: 000139119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -535.140109079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4029 0.8476 0.0110 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5426 -69.3012 -82.0902 -1.2946 0.0770 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -535.140108631 Eh
Zero-point correction 0.203471 Eh
Thermal correction to Energy 0.215489 Eh
Thermal correction to Enthalpy 0.216434 Eh
Thermal correction to Gibbs Free Energy 0.163210 Eh
Sum of electronic and zero-point Energies -534.936637 Eh
Sum of electronic and thermal Energies -534.924619 Eh
Sum of electronic and thermal Enthalpies -534.923675 Eh
Sum of electronic and thermal Free Energies -534.976899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4002 -0.8584 0.0016 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4444 -69.3069 -82.0909 1.3618 0.0053 -0.0072

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