GENERAL INFO

Title: 000240303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.422573674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8563 -1.5971 1.8594 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6467 -87.4396 -95.2432 0.9655 10.2681 -1.4513

JOB |

Energies

Energy Value Units
SCF Done: -650.422548891 Eh
Zero-point correction 0.244010 Eh
Thermal correction to Energy 0.256666 Eh
Thermal correction to Enthalpy 0.257610 Eh
Thermal correction to Gibbs Free Energy 0.203510 Eh
Sum of electronic and zero-point Energies -650.178538 Eh
Sum of electronic and thermal Energies -650.165883 Eh
Sum of electronic and thermal Enthalpies -650.164939 Eh
Sum of electronic and thermal Free Energies -650.219039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 -1.6615 1.8070 4.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2797 -87.3422 -95.6778 0.6658 10.5775 -1.0576

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