GENERAL INFO

Title: 000205972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2
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: -807.494303682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8106 1.0392 -0.5940 1.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9820 -109.4110 -118.7532 2.3702 2.9012 -5.7934

JOB |

Energies

Energy Value Units
SCF Done: -807.494316039 Eh
Zero-point correction 0.357582 Eh
Thermal correction to Energy 0.375864 Eh
Thermal correction to Enthalpy 0.376808 Eh
Thermal correction to Gibbs Free Energy 0.308603 Eh
Sum of electronic and zero-point Energies -807.136734 Eh
Sum of electronic and thermal Energies -807.118452 Eh
Sum of electronic and thermal Enthalpies -807.117508 Eh
Sum of electronic and thermal Free Energies -807.185713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3283 1.3454 0.4135 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5823 -110.5584 -120.2401 -2.6690 0.0421 5.5907

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