GENERAL INFO

Title: 000122273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92061
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: -1079.61411333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7738 -3.5243 -2.0926 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9252 -163.2413 -140.6628 -0.6169 7.4266 2.9289

JOB |

Energies

Energy Value Units
SCF Done: -1079.61404910 Eh
Zero-point correction 0.460744 Eh
Thermal correction to Energy 0.485817 Eh
Thermal correction to Enthalpy 0.486761 Eh
Thermal correction to Gibbs Free Energy 0.403084 Eh
Sum of electronic and zero-point Energies -1079.153305 Eh
Sum of electronic and thermal Energies -1079.128232 Eh
Sum of electronic and thermal Enthalpies -1079.127288 Eh
Sum of electronic and thermal Free Energies -1079.210965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 -3.4450 -2.3112 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5991 -163.8366 -140.7154 -1.0019 7.7116 1.2618

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