GENERAL INFO

Title: 000154315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -806.297461683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4052 0.1315 0.5171 1.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1505 -110.3780 -117.9128 -3.4288 1.4754 -2.0295

JOB |

Energies

Energy Value Units
SCF Done: -806.297549368 Eh
Zero-point correction 0.336905 Eh
Thermal correction to Energy 0.353084 Eh
Thermal correction to Enthalpy 0.354028 Eh
Thermal correction to Gibbs Free Energy 0.293969 Eh
Sum of electronic and zero-point Energies -805.960644 Eh
Sum of electronic and thermal Energies -805.944466 Eh
Sum of electronic and thermal Enthalpies -805.943521 Eh
Sum of electronic and thermal Free Energies -806.003581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4137 0.0384 0.5084 1.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6804 -111.1885 -117.9356 -3.4978 -1.8268 1.8475

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