GENERAL INFO

Title: 000126703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.922849542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.4170 -0.1744 1.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1108 -157.7767 -136.3393 2.3189 2.3452 -0.7152

JOB |

Energies

Energy Value Units
SCF Done: -970.922853874 Eh
Zero-point correction 0.519854 Eh
Thermal correction to Energy 0.549176 Eh
Thermal correction to Enthalpy 0.550120 Eh
Thermal correction to Gibbs Free Energy 0.452086 Eh
Sum of electronic and zero-point Energies -970.403000 Eh
Sum of electronic and thermal Energies -970.373678 Eh
Sum of electronic and thermal Enthalpies -970.372733 Eh
Sum of electronic and thermal Free Energies -970.470768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 1.4189 -0.1486 1.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3077 -157.5352 -136.3339 2.9005 -2.3053 0.2646

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