GENERAL INFO

Title: 000011491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7176
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: -650.474536725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9799 -83.9960 -99.8117 0.7229 0.2911 0.3018

JOB |

Energies

Energy Value Units
SCF Done: -650.474529343 Eh
Zero-point correction 0.240569 Eh
Thermal correction to Energy 0.255532 Eh
Thermal correction to Enthalpy 0.256477 Eh
Thermal correction to Gibbs Free Energy 0.194722 Eh
Sum of electronic and zero-point Energies -650.233961 Eh
Sum of electronic and thermal Energies -650.218997 Eh
Sum of electronic and thermal Enthalpies -650.218053 Eh
Sum of electronic and thermal Free Energies -650.279808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0039 -83.9641 -99.8198 -0.9750 -0.0704 0.0189

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