GENERAL INFO

Title: 000146669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1149.93357206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2098 -0.4140 0.9560 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5095 -133.4691 -137.8330 -3.3136 -5.5444 -2.0333

JOB |

Energies

Energy Value Units
SCF Done: -1149.93352549 Eh
Zero-point correction 0.376325 Eh
Thermal correction to Energy 0.399904 Eh
Thermal correction to Enthalpy 0.400848 Eh
Thermal correction to Gibbs Free Energy 0.323416 Eh
Sum of electronic and zero-point Energies -1149.557200 Eh
Sum of electronic and thermal Energies -1149.533621 Eh
Sum of electronic and thermal Enthalpies -1149.532677 Eh
Sum of electronic and thermal Free Energies -1149.610109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 0.3022 0.5590 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6528 -132.7639 -139.9323 -2.5812 5.2760 1.5044

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