GENERAL INFO

Title: 000048298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -963.919913328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3756 -7.8213 3.3141 10.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0903 -125.3791 -126.5064 -11.9699 -3.8401 -0.7035

JOB |

Energies

Energy Value Units
SCF Done: -963.919877927 Eh
Zero-point correction 0.472120 Eh
Thermal correction to Energy 0.497460 Eh
Thermal correction to Enthalpy 0.498405 Eh
Thermal correction to Gibbs Free Energy 0.416595 Eh
Sum of electronic and zero-point Energies -963.447758 Eh
Sum of electronic and thermal Energies -963.422418 Eh
Sum of electronic and thermal Enthalpies -963.421473 Eh
Sum of electronic and thermal Free Energies -963.503283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7655 -7.8917 -2.5537 10.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5890 -125.4469 -127.1793 5.5749 -4.7674 0.8613

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