GENERAL INFO

Title: 000200601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120057
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: -807.479963063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5104 -0.0003 0.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2528 -115.8036 -110.7037 -0.0015 -3.4705 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -807.479843979 Eh
Zero-point correction 0.357828 Eh
Thermal correction to Energy 0.375404 Eh
Thermal correction to Enthalpy 0.376348 Eh
Thermal correction to Gibbs Free Energy 0.309624 Eh
Sum of electronic and zero-point Energies -807.122016 Eh
Sum of electronic and thermal Energies -807.104440 Eh
Sum of electronic and thermal Enthalpies -807.103496 Eh
Sum of electronic and thermal Free Energies -807.170220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5106 0.0000 0.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6684 -115.8682 -111.2905 -0.0008 -4.2295 0.0017

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