GENERAL INFO

Title: 000107291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 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: -908.260194005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 -1.3636 1.1465 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1061 -127.9330 -132.9292 -7.6759 3.0450 -2.2486

JOB |

Energies

Energy Value Units
SCF Done: -908.259746255 Eh
Zero-point correction 0.446844 Eh
Thermal correction to Energy 0.465988 Eh
Thermal correction to Enthalpy 0.466932 Eh
Thermal correction to Gibbs Free Energy 0.400946 Eh
Sum of electronic and zero-point Energies -907.812902 Eh
Sum of electronic and thermal Energies -907.793759 Eh
Sum of electronic and thermal Enthalpies -907.792814 Eh
Sum of electronic and thermal Free Energies -907.858800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 -1.4839 0.9836 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3283 -127.2174 -133.3513 -7.9998 2.2007 -1.7151

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