GENERAL INFO

Title: 000009286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -610.438631531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9976 -0.1311 3.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7237 -60.5807 -88.7205 0.0000 -0.0002 -0.2186

JOB |

Energies

Energy Value Units
SCF Done: -610.438631495 Eh
Zero-point correction 0.207468 Eh
Thermal correction to Energy 0.217948 Eh
Thermal correction to Enthalpy 0.218892 Eh
Thermal correction to Gibbs Free Energy 0.171361 Eh
Sum of electronic and zero-point Energies -610.231164 Eh
Sum of electronic and thermal Energies -610.220684 Eh
Sum of electronic and thermal Enthalpies -610.219740 Eh
Sum of electronic and thermal Free Energies -610.267270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6302 0.1203 3.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7236 -61.1636 -88.7215 0.0000 0.0000 0.0784

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