GENERAL INFO

Title: 000002449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 4
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: -1153.34028863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3357 1.0825 1.4878 1.8704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7722 -156.8119 -155.4946 6.2828 5.0849 -12.8773

JOB |

Energies

Energy Value Units
SCF Done: -1153.34020993 Eh
Zero-point correction 0.424896 Eh
Thermal correction to Energy 0.452604 Eh
Thermal correction to Enthalpy 0.453548 Eh
Thermal correction to Gibbs Free Energy 0.360647 Eh
Sum of electronic and zero-point Energies -1152.915314 Eh
Sum of electronic and thermal Energies -1152.887606 Eh
Sum of electronic and thermal Enthalpies -1152.886662 Eh
Sum of electronic and thermal Free Energies -1152.979562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2864 -1.0420 1.5263 1.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7438 -156.8385 -156.3942 5.2652 -4.0628 13.1555

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