GENERAL INFO

Title: 000209333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.037826962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 1.2149 -0.1076 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8438 -130.1782 -132.0536 -1.3888 -6.8099 8.9378

JOB |

Energies

Energy Value Units
SCF Done: -907.037781131 Eh
Zero-point correction 0.420168 Eh
Thermal correction to Energy 0.443158 Eh
Thermal correction to Enthalpy 0.444102 Eh
Thermal correction to Gibbs Free Energy 0.361614 Eh
Sum of electronic and zero-point Energies -906.617614 Eh
Sum of electronic and thermal Energies -906.594623 Eh
Sum of electronic and thermal Enthalpies -906.593679 Eh
Sum of electronic and thermal Free Energies -906.676167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0058 -1.1818 0.3858 1.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5154 -126.5025 -135.5546 2.8205 6.6460 7.6676

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