GENERAL INFO

Title: 000052678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -883.536846134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 -0.8314 0.5073 1.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5975 -127.4162 -120.3619 -5.4202 7.0448 1.1903

JOB |

Energies

Energy Value Units
SCF Done: -883.536810424 Eh
Zero-point correction 0.368444 Eh
Thermal correction to Energy 0.387352 Eh
Thermal correction to Enthalpy 0.388296 Eh
Thermal correction to Gibbs Free Energy 0.320802 Eh
Sum of electronic and zero-point Energies -883.168367 Eh
Sum of electronic and thermal Energies -883.149458 Eh
Sum of electronic and thermal Enthalpies -883.148514 Eh
Sum of electronic and thermal Free Energies -883.216008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9101 0.7611 -0.5445 1.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5438 -128.2249 -119.8487 5.1790 -6.6542 1.5477

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