GENERAL INFO

Title: 000026137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17162
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: -611.257933739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1460 1.4334 -2.5527 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6291 -79.4651 -92.5456 5.8895 -5.2165 -0.6257

JOB |

Energies

Energy Value Units
SCF Done: -611.257932527 Eh
Zero-point correction 0.218079 Eh
Thermal correction to Energy 0.229731 Eh
Thermal correction to Enthalpy 0.230675 Eh
Thermal correction to Gibbs Free Energy 0.180053 Eh
Sum of electronic and zero-point Energies -611.039854 Eh
Sum of electronic and thermal Energies -611.028202 Eh
Sum of electronic and thermal Enthalpies -611.027257 Eh
Sum of electronic and thermal Free Energies -611.077879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 -1.8909 2.2277 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9545 -79.6439 -92.1434 -6.6580 4.3481 1.6833

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