GENERAL INFO

Title: 000002220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -910.589373257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3533 -0.3095 -3.3117 4.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5716 -140.0698 -118.1116 -3.9300 6.4517 -3.9767

JOB |

Energies

Energy Value Units
SCF Done: -910.589264963 Eh
Zero-point correction 0.481984 Eh
Thermal correction to Energy 0.508514 Eh
Thermal correction to Enthalpy 0.509458 Eh
Thermal correction to Gibbs Free Energy 0.421433 Eh
Sum of electronic and zero-point Energies -910.107281 Eh
Sum of electronic and thermal Energies -910.080751 Eh
Sum of electronic and thermal Enthalpies -910.079807 Eh
Sum of electronic and thermal Free Energies -910.167832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2228 0.4641 -3.3832 4.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1923 -140.7585 -118.5031 -3.6415 -6.7696 4.4202

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