GENERAL INFO

Title: 000122843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91751
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: -1228.49539994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1347 -6.2797 -0.9197 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1976 -175.3211 -160.8100 -2.2852 -6.5604 -5.3725

JOB |

Energies

Energy Value Units
SCF Done: -1228.49538574 Eh
Zero-point correction 0.431690 Eh
Thermal correction to Energy 0.458250 Eh
Thermal correction to Enthalpy 0.459194 Eh
Thermal correction to Gibbs Free Energy 0.376429 Eh
Sum of electronic and zero-point Energies -1228.063696 Eh
Sum of electronic and thermal Energies -1228.037136 Eh
Sum of electronic and thermal Enthalpies -1228.036192 Eh
Sum of electronic and thermal Free Energies -1228.118957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3281 -6.2330 0.7532 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6540 -175.9036 -160.3908 3.7285 -6.9061 4.7941

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