GENERAL INFO

Title: 000099514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.49320456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4925 0.3260 3.4897 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2759 -135.2991 -143.0707 7.6800 -7.5196 -2.6932

JOB |

Energies

Energy Value Units
SCF Done: -1004.49315136 Eh
Zero-point correction 0.461573 Eh
Thermal correction to Energy 0.483279 Eh
Thermal correction to Enthalpy 0.484223 Eh
Thermal correction to Gibbs Free Energy 0.414122 Eh
Sum of electronic and zero-point Energies -1004.031578 Eh
Sum of electronic and thermal Energies -1004.009872 Eh
Sum of electronic and thermal Enthalpies -1004.008928 Eh
Sum of electronic and thermal Free Energies -1004.079030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4493 -0.3423 -3.5062 3.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9833 -135.5339 -143.2329 -7.9293 7.9778 -2.5589

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