GENERAL INFO

Title: 000076617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48672
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: -970.965109144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3109 3.0770 0.7298 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4031 -149.2694 -133.2822 -20.5913 -1.4191 -4.3910

JOB |

Energies

Energy Value Units
SCF Done: -970.965090272 Eh
Zero-point correction 0.523346 Eh
Thermal correction to Energy 0.551392 Eh
Thermal correction to Enthalpy 0.552337 Eh
Thermal correction to Gibbs Free Energy 0.458534 Eh
Sum of electronic and zero-point Energies -970.441744 Eh
Sum of electronic and thermal Energies -970.413698 Eh
Sum of electronic and thermal Enthalpies -970.412754 Eh
Sum of electronic and thermal Free Energies -970.506556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2812 -3.0547 -0.8641 3.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8268 -149.3693 -133.7115 21.5485 2.7491 -5.2533

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