GENERAL INFO

Title: 000025380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1
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: -830.709425733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 0.7655 -0.4216 0.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7859 -121.3826 -120.4526 -3.0326 -6.2220 3.8969

JOB |

Energies

Energy Value Units
SCF Done: -830.709396214 Eh
Zero-point correction 0.396721 Eh
Thermal correction to Energy 0.416569 Eh
Thermal correction to Enthalpy 0.417513 Eh
Thermal correction to Gibbs Free Energy 0.346007 Eh
Sum of electronic and zero-point Energies -830.312675 Eh
Sum of electronic and thermal Energies -830.292827 Eh
Sum of electronic and thermal Enthalpies -830.291883 Eh
Sum of electronic and thermal Free Energies -830.363389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 -0.7427 0.4291 0.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1020 -122.0149 -120.6736 3.2401 6.6718 3.2823

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