GENERAL INFO

Title: 000117974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -882.445841347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1869 -2.0823 0.0496 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2062 -112.8823 -137.7742 4.4619 -1.0293 -0.1900

JOB |

Energies

Energy Value Units
SCF Done: -882.445832463 Eh
Zero-point correction 0.344581 Eh
Thermal correction to Energy 0.363705 Eh
Thermal correction to Enthalpy 0.364649 Eh
Thermal correction to Gibbs Free Energy 0.295607 Eh
Sum of electronic and zero-point Energies -882.101251 Eh
Sum of electronic and thermal Energies -882.082128 Eh
Sum of electronic and thermal Enthalpies -882.081183 Eh
Sum of electronic and thermal Free Energies -882.150225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1463 -2.0860 -0.0069 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0293 -113.0002 -137.7691 4.5459 -0.8496 0.5723

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