GENERAL INFO

Title: 000092134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60208
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: -650.519442229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0035 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8496 -79.8761 -105.7612 -3.5610 -0.0003 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -650.519445152 Eh
Zero-point correction 0.243501 Eh
Thermal correction to Energy 0.258181 Eh
Thermal correction to Enthalpy 0.259125 Eh
Thermal correction to Gibbs Free Energy 0.201208 Eh
Sum of electronic and zero-point Energies -650.275944 Eh
Sum of electronic and thermal Energies -650.261265 Eh
Sum of electronic and thermal Enthalpies -650.260320 Eh
Sum of electronic and thermal Free Energies -650.318237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7970 -79.9289 -105.7611 -3.2170 0.0280 -0.0023

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