GENERAL INFO

Title: 000187958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118190
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: -611.269270776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3024 1.6641 -0.0853 4.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3256 -78.9166 -93.0391 3.9641 0.3621 -0.0446

JOB |

Energies

Energy Value Units
SCF Done: -611.269278567 Eh
Zero-point correction 0.216143 Eh
Thermal correction to Energy 0.227843 Eh
Thermal correction to Enthalpy 0.228787 Eh
Thermal correction to Gibbs Free Energy 0.177907 Eh
Sum of electronic and zero-point Energies -611.053135 Eh
Sum of electronic and thermal Energies -611.041436 Eh
Sum of electronic and thermal Enthalpies -611.040492 Eh
Sum of electronic and thermal Free Energies -611.091372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2686 1.7507 0.0004 4.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8534 -79.1159 -93.0453 -3.9607 0.0002 -0.0005

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