GENERAL INFO

Title: 000198094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120574
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: -1079.55867604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2717 4.9569 -1.3994 5.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9302 -152.7261 -145.3731 -9.9392 6.9928 -1.8203

JOB |

Energies

Energy Value Units
SCF Done: -1079.55868302 Eh
Zero-point correction 0.463317 Eh
Thermal correction to Energy 0.486730 Eh
Thermal correction to Enthalpy 0.487675 Eh
Thermal correction to Gibbs Free Energy 0.414301 Eh
Sum of electronic and zero-point Energies -1079.095366 Eh
Sum of electronic and thermal Energies -1079.071953 Eh
Sum of electronic and thermal Enthalpies -1079.071008 Eh
Sum of electronic and thermal Free Energies -1079.144382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 4.9274 1.4712 5.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6078 -151.9933 -145.0938 10.0414 7.5017 1.9388

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