GENERAL INFO

Title: 000052425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -650.526065312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0763 2.1585 0.0606 7.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0052 -79.5439 -96.7428 0.1389 -0.0540 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -650.526069142 Eh
Zero-point correction 0.244789 Eh
Thermal correction to Energy 0.257804 Eh
Thermal correction to Enthalpy 0.258748 Eh
Thermal correction to Gibbs Free Energy 0.205641 Eh
Sum of electronic and zero-point Energies -650.281280 Eh
Sum of electronic and thermal Energies -650.268265 Eh
Sum of electronic and thermal Enthalpies -650.267321 Eh
Sum of electronic and thermal Free Energies -650.320428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0277 2.3124 0.0461 7.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9956 -79.7580 -96.7477 -1.3424 -0.0617 0.3924

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