GENERAL INFO

Title: 000195014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1001.98839362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5512 0.4585 -2.0314 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6467 -128.9327 -138.8463 -8.0266 6.4571 -3.5830

JOB |

Energies

Energy Value Units
SCF Done: -1001.98839461 Eh
Zero-point correction 0.413949 Eh
Thermal correction to Energy 0.435615 Eh
Thermal correction to Enthalpy 0.436559 Eh
Thermal correction to Gibbs Free Energy 0.365773 Eh
Sum of electronic and zero-point Energies -1001.574446 Eh
Sum of electronic and thermal Energies -1001.552780 Eh
Sum of electronic and thermal Enthalpies -1001.551836 Eh
Sum of electronic and thermal Free Energies -1001.622622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5506 0.4340 2.0390 5.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6633 -128.6961 -139.0504 7.6856 6.5038 3.4920

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