GENERAL INFO

Title: 000133649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.62476793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9783 0.8554 -0.2823 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4434 -151.7459 -154.0839 -13.3006 16.8622 -7.1818

JOB |

Energies

Energy Value Units
SCF Done: -1191.62476109 Eh
Zero-point correction 0.452862 Eh
Thermal correction to Energy 0.477276 Eh
Thermal correction to Enthalpy 0.478221 Eh
Thermal correction to Gibbs Free Energy 0.399336 Eh
Sum of electronic and zero-point Energies -1191.171899 Eh
Sum of electronic and thermal Energies -1191.147485 Eh
Sum of electronic and thermal Enthalpies -1191.146541 Eh
Sum of electronic and thermal Free Energies -1191.225425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9768 0.8600 -0.2730 1.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4156 -151.5572 -154.4089 -12.9962 17.4648 -7.1511

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