GENERAL INFO

Title: 000169265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -856.467692097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.1789 0.0010 1.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9533 -127.3827 -127.8000 0.0006 2.1524 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -856.467578303 Eh
Zero-point correction 0.484573 Eh
Thermal correction to Energy 0.511651 Eh
Thermal correction to Enthalpy 0.512595 Eh
Thermal correction to Gibbs Free Energy 0.420926 Eh
Sum of electronic and zero-point Energies -855.983005 Eh
Sum of electronic and thermal Energies -855.955927 Eh
Sum of electronic and thermal Enthalpies -855.954983 Eh
Sum of electronic and thermal Free Energies -856.046652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.1800 -0.0008 1.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6888 -127.4374 -128.0723 0.0004 -1.2804 -0.0004

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