GENERAL INFO

Title: 000245130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.763842265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3244 -2.5431 -0.5075 2.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3103 -88.1201 -104.8973 -4.7100 -0.7911 3.4938

JOB |

Energies

Energy Value Units
SCF Done: -689.763811616 Eh
Zero-point correction 0.270915 Eh
Thermal correction to Energy 0.286583 Eh
Thermal correction to Enthalpy 0.287527 Eh
Thermal correction to Gibbs Free Energy 0.227820 Eh
Sum of electronic and zero-point Energies -689.492896 Eh
Sum of electronic and thermal Energies -689.477229 Eh
Sum of electronic and thermal Enthalpies -689.476285 Eh
Sum of electronic and thermal Free Energies -689.535992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3472 2.5823 -0.0059 2.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7082 -87.5170 -105.5975 4.3161 -0.0288 -0.0646

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