GENERAL INFO

Title: 000001201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1228.49386188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 6.1382 0.7437 6.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9806 -175.3166 -160.0658 6.1717 1.0873 1.6824

JOB |

Energies

Energy Value Units
SCF Done: -1228.49390616 Eh
Zero-point correction 0.431773 Eh
Thermal correction to Energy 0.458187 Eh
Thermal correction to Enthalpy 0.459131 Eh
Thermal correction to Gibbs Free Energy 0.376759 Eh
Sum of electronic and zero-point Energies -1228.062133 Eh
Sum of electronic and thermal Energies -1228.035719 Eh
Sum of electronic and thermal Enthalpies -1228.034775 Eh
Sum of electronic and thermal Free Energies -1228.117147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8769 -6.0603 -0.6021 6.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4617 -175.1006 -160.2061 -7.5442 -0.3579 2.1225

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