GENERAL INFO

Title: 000176932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -807.507282040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 -1.5168 -0.4541 1.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3979 -110.1679 -123.1837 -0.5543 -0.5880 1.7312

JOB |

Energies

Energy Value Units
SCF Done: -807.507315454 Eh
Zero-point correction 0.358703 Eh
Thermal correction to Energy 0.376138 Eh
Thermal correction to Enthalpy 0.377083 Eh
Thermal correction to Gibbs Free Energy 0.314909 Eh
Sum of electronic and zero-point Energies -807.148612 Eh
Sum of electronic and thermal Energies -807.131177 Eh
Sum of electronic and thermal Enthalpies -807.130233 Eh
Sum of electronic and thermal Free Energies -807.192406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0349 1.5095 -0.4785 1.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3834 -110.0815 -123.1443 -0.7148 0.4400 -1.9535

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