GENERAL INFO

Title: 000002995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2238
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: -807.491537353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5516 -0.3295 1.1909 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2371 -114.3005 -117.0875 -4.5432 -3.1363 2.4585

JOB |

Energies

Energy Value Units
SCF Done: -807.491495074 Eh
Zero-point correction 0.357954 Eh
Thermal correction to Energy 0.376177 Eh
Thermal correction to Enthalpy 0.377121 Eh
Thermal correction to Gibbs Free Energy 0.310354 Eh
Sum of electronic and zero-point Energies -807.133541 Eh
Sum of electronic and thermal Energies -807.115318 Eh
Sum of electronic and thermal Enthalpies -807.114374 Eh
Sum of electronic and thermal Free Energies -807.181141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 0.0200 1.1805 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9701 -116.1760 -117.0828 -3.0655 -3.9788 1.7154

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