GENERAL INFO

Title: 000089499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -855.337334491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3556 -0.1001 -1.5111 1.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5779 -126.9118 -133.3681 -2.9915 8.5086 -4.0978

JOB |

Energies

Energy Value Units
SCF Done: -855.337309138 Eh
Zero-point correction 0.472875 Eh
Thermal correction to Energy 0.494938 Eh
Thermal correction to Enthalpy 0.495883 Eh
Thermal correction to Gibbs Free Energy 0.423913 Eh
Sum of electronic and zero-point Energies -854.864435 Eh
Sum of electronic and thermal Energies -854.842371 Eh
Sum of electronic and thermal Enthalpies -854.841427 Eh
Sum of electronic and thermal Free Energies -854.913396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3678 0.1068 1.5078 1.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3685 -126.9983 -133.4230 2.9311 -8.4215 -3.9554

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