GENERAL INFO

Title: 000238311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2
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: -535.122654731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4987 -1.8307 -1.6588 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7231 -68.2523 -76.7891 4.5912 -7.4614 -0.1694

JOB |

Energies

Energy Value Units
SCF Done: -535.122610622 Eh
Zero-point correction 0.204554 Eh
Thermal correction to Energy 0.215634 Eh
Thermal correction to Enthalpy 0.216578 Eh
Thermal correction to Gibbs Free Energy 0.164793 Eh
Sum of electronic and zero-point Energies -534.918057 Eh
Sum of electronic and thermal Energies -534.906977 Eh
Sum of electronic and thermal Enthalpies -534.906032 Eh
Sum of electronic and thermal Free Energies -534.957817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3260 1.7815 1.9398 3.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8657 -68.9945 -76.0816 -5.7740 6.9858 0.6293

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