GENERAL INFO

Title: 000004961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.56175397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8258 -1.4001 -3.8838 4.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8656 -149.3690 -155.5374 -10.2138 23.1060 11.9350

JOB |

Energies

Energy Value Units
SCF Done: -1079.56171275 Eh
Zero-point correction 0.456558 Eh
Thermal correction to Energy 0.484527 Eh
Thermal correction to Enthalpy 0.485471 Eh
Thermal correction to Gibbs Free Energy 0.389348 Eh
Sum of electronic and zero-point Energies -1079.105155 Eh
Sum of electronic and thermal Energies -1079.077186 Eh
Sum of electronic and thermal Enthalpies -1079.076242 Eh
Sum of electronic and thermal Free Energies -1079.172365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8440 -1.5620 3.8127 4.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1363 -146.0554 -151.1471 10.1549 23.8421 -7.5198

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