GENERAL INFO

Title: 000020991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.790560476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 0.0704 0.0368 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7978 -124.1625 -123.7372 -0.1838 0.4502 -0.7209

JOB |

Energies

Energy Value Units
SCF Done: -884.790548928 Eh
Zero-point correction 0.392981 Eh
Thermal correction to Energy 0.411653 Eh
Thermal correction to Enthalpy 0.412597 Eh
Thermal correction to Gibbs Free Energy 0.345974 Eh
Sum of electronic and zero-point Energies -884.397568 Eh
Sum of electronic and thermal Energies -884.378896 Eh
Sum of electronic and thermal Enthalpies -884.377952 Eh
Sum of electronic and thermal Free Energies -884.444575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 0.0331 -0.0172 0.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8395 -124.4038 -123.6950 1.3539 -0.3158 -0.6799

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