GENERAL INFO

Title: 000027080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 N 2 O 2
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: -1041.09189938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8022 1.9566 -3.1613 4.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5853 -152.7522 -147.0372 10.8729 -5.1544 3.6918

JOB |

Energies

Energy Value Units
SCF Done: -1041.09192045 Eh
Zero-point correction 0.507103 Eh
Thermal correction to Energy 0.535438 Eh
Thermal correction to Enthalpy 0.536383 Eh
Thermal correction to Gibbs Free Energy 0.441338 Eh
Sum of electronic and zero-point Energies -1040.584818 Eh
Sum of electronic and thermal Energies -1040.556482 Eh
Sum of electronic and thermal Enthalpies -1040.555538 Eh
Sum of electronic and thermal Free Energies -1040.650583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8984 1.4837 -3.3274 4.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2604 -152.2035 -148.6823 9.3249 -5.7971 5.0118

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