GENERAL INFO

Title: 000291053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2
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: -688.582478115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 2.4233 -2.3941 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2583 -88.3602 -98.5904 3.6098 2.2466 -3.0458

JOB |

Energies

Energy Value Units
SCF Done: -688.582489680 Eh
Zero-point correction 0.251780 Eh
Thermal correction to Energy 0.265302 Eh
Thermal correction to Enthalpy 0.266246 Eh
Thermal correction to Gibbs Free Energy 0.208495 Eh
Sum of electronic and zero-point Energies -688.330709 Eh
Sum of electronic and thermal Energies -688.317188 Eh
Sum of electronic and thermal Enthalpies -688.316244 Eh
Sum of electronic and thermal Free Energies -688.373995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3860 1.0066 3.1923 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9359 -93.3664 -94.1098 -4.5956 -0.0084 5.6706

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