GENERAL INFO

Title: 000028142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18097
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: -855.365689321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 -0.4345 1.4583 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9856 -127.7965 -133.0829 2.0568 -6.8477 0.4838

JOB |

Energies

Energy Value Units
SCF Done: -855.365753000 Eh
Zero-point correction 0.476119 Eh
Thermal correction to Energy 0.496373 Eh
Thermal correction to Enthalpy 0.497317 Eh
Thermal correction to Gibbs Free Energy 0.429298 Eh
Sum of electronic and zero-point Energies -854.889634 Eh
Sum of electronic and thermal Energies -854.869380 Eh
Sum of electronic and thermal Enthalpies -854.868436 Eh
Sum of electronic and thermal Free Energies -854.936455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 0.4221 1.4755 1.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6557 -127.7971 -133.3298 1.9512 6.7708 -0.4702

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