GENERAL INFO

Title: 000146672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78547
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: -1149.93494290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9636 -0.8037 0.0707 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3837 -131.7137 -146.6164 -9.2275 1.9348 -2.1976

JOB |

Energies

Energy Value Units
SCF Done: -1149.93494168 Eh
Zero-point correction 0.376434 Eh
Thermal correction to Energy 0.399942 Eh
Thermal correction to Enthalpy 0.400886 Eh
Thermal correction to Gibbs Free Energy 0.323598 Eh
Sum of electronic and zero-point Energies -1149.558507 Eh
Sum of electronic and thermal Energies -1149.535000 Eh
Sum of electronic and thermal Enthalpies -1149.534056 Eh
Sum of electronic and thermal Free Energies -1149.611344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8681 -1.0082 0.0023 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4556 -133.5262 -146.7445 -8.5342 1.9250 -1.4229

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