GENERAL INFO

Title: 000059124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.877869843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8785 -0.0140 -0.5630 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2531 -92.5107 -94.4115 -2.5214 -0.6403 0.2959

JOB |

Energies

Energy Value Units
SCF Done: -652.877816666 Eh
Zero-point correction 0.288588 Eh
Thermal correction to Energy 0.303835 Eh
Thermal correction to Enthalpy 0.304779 Eh
Thermal correction to Gibbs Free Energy 0.246812 Eh
Sum of electronic and zero-point Energies -652.589229 Eh
Sum of electronic and thermal Energies -652.573982 Eh
Sum of electronic and thermal Enthalpies -652.573038 Eh
Sum of electronic and thermal Free Energies -652.631005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 -0.3438 0.5801 1.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7412 -92.5759 -94.2035 2.7614 -0.2800 0.4326

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