GENERAL INFO

Title: 000094888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -611.251043464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0640 2.7729 -0.0047 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4641 -78.9220 -87.6738 3.0021 -0.0061 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -611.251041551 Eh
Zero-point correction 0.216020 Eh
Thermal correction to Energy 0.227588 Eh
Thermal correction to Enthalpy 0.228532 Eh
Thermal correction to Gibbs Free Energy 0.177172 Eh
Sum of electronic and zero-point Energies -611.035022 Eh
Sum of electronic and thermal Energies -611.023454 Eh
Sum of electronic and thermal Enthalpies -611.022510 Eh
Sum of electronic and thermal Free Energies -611.073869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 2.7663 -0.0088 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4351 -79.1664 -87.6738 2.9483 -0.0098 -0.0056

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