GENERAL INFO

Title: 000108126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84597
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: -1079.56230757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5137 -4.0461 4.8971 6.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2958 -152.9600 -151.3965 -8.3016 23.3859 9.6379

JOB |

Energies

Energy Value Units
SCF Done: -1079.56233854 Eh
Zero-point correction 0.456776 Eh
Thermal correction to Energy 0.484672 Eh
Thermal correction to Enthalpy 0.485617 Eh
Thermal correction to Gibbs Free Energy 0.393658 Eh
Sum of electronic and zero-point Energies -1079.105563 Eh
Sum of electronic and thermal Energies -1079.077666 Eh
Sum of electronic and thermal Enthalpies -1079.076722 Eh
Sum of electronic and thermal Free Energies -1079.168680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5184 -5.6582 2.8845 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8772 -160.2653 -142.1493 -16.5850 19.4555 6.2429

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