GENERAL INFO

Title: 000154047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97917
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: -650.554061703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0561 0.7497 -0.2100 2.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4841 -75.0898 -102.1644 -5.2859 -0.3988 0.6702

JOB |

Energies

Energy Value Units
SCF Done: -650.554056343 Eh
Zero-point correction 0.244156 Eh
Thermal correction to Energy 0.258564 Eh
Thermal correction to Enthalpy 0.259508 Eh
Thermal correction to Gibbs Free Energy 0.204011 Eh
Sum of electronic and zero-point Energies -650.309901 Eh
Sum of electronic and thermal Energies -650.295493 Eh
Sum of electronic and thermal Enthalpies -650.294549 Eh
Sum of electronic and thermal Free Energies -650.350045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 0.7828 0.2346 2.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6942 -75.2331 -102.1564 5.3793 -0.6388 -0.7207

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