GENERAL INFO

Title: 000184086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1230.85094823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8702 -2.4435 2.2763 3.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5214 -159.3041 -169.4553 -11.6379 1.1033 9.9080

JOB |

Energies

Energy Value Units
SCF Done: -1230.85094073 Eh
Zero-point correction 0.476864 Eh
Thermal correction to Energy 0.504239 Eh
Thermal correction to Enthalpy 0.505184 Eh
Thermal correction to Gibbs Free Energy 0.418333 Eh
Sum of electronic and zero-point Energies -1230.374077 Eh
Sum of electronic and thermal Energies -1230.346701 Eh
Sum of electronic and thermal Enthalpies -1230.345757 Eh
Sum of electronic and thermal Free Energies -1230.432607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -2.8927 2.3761 3.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5093 -163.9088 -169.3329 -1.8101 -4.7885 9.9997

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