GENERAL INFO

Title: 000011687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1117.66536846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5210 1.3418 -4.5978 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6755 -153.4281 -149.9507 -3.0461 2.0119 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -1117.66530059 Eh
Zero-point correction 0.470446 Eh
Thermal correction to Energy 0.494285 Eh
Thermal correction to Enthalpy 0.495229 Eh
Thermal correction to Gibbs Free Energy 0.419265 Eh
Sum of electronic and zero-point Energies -1117.194854 Eh
Sum of electronic and thermal Energies -1117.171016 Eh
Sum of electronic and thermal Enthalpies -1117.170072 Eh
Sum of electronic and thermal Free Energies -1117.246035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2865 -1.2928 4.7817 5.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4755 -153.2793 -149.3355 1.8849 0.5084 -0.0105

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