GENERAL INFO

Title: 000008541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.905835873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 -0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7620 -138.3627 -122.4425 8.1416 -22.1609 -4.4300

JOB |

Energies

Energy Value Units
SCF Done: -926.905874830 Eh
Zero-point correction 0.407513 Eh
Thermal correction to Energy 0.430557 Eh
Thermal correction to Enthalpy 0.431501 Eh
Thermal correction to Gibbs Free Energy 0.353628 Eh
Sum of electronic and zero-point Energies -926.498362 Eh
Sum of electronic and thermal Energies -926.475318 Eh
Sum of electronic and thermal Enthalpies -926.474373 Eh
Sum of electronic and thermal Free Energies -926.552247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5687 -138.7045 -123.2923 -7.5711 -22.1949 3.7042

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