GENERAL INFO

Title: 000260097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.728545900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7496 0.0012 -1.1603 3.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2554 -84.5231 -100.9428 0.0138 -3.8966 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -651.728550412 Eh
Zero-point correction 0.268094 Eh
Thermal correction to Energy 0.281986 Eh
Thermal correction to Enthalpy 0.282930 Eh
Thermal correction to Gibbs Free Energy 0.227587 Eh
Sum of electronic and zero-point Energies -651.460456 Eh
Sum of electronic and thermal Energies -651.446564 Eh
Sum of electronic and thermal Enthalpies -651.445620 Eh
Sum of electronic and thermal Free Energies -651.500963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 -0.0024 1.2882 3.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7294 -84.5230 -100.5711 0.0004 4.3107 -0.0028

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