GENERAL INFO

Title: 000175630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 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: -1188.98013133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6757 1.8873 1.8759 3.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8344 -144.9482 -155.3772 2.8733 6.9804 -1.0452

JOB |

Energies

Energy Value Units
SCF Done: -1188.98013649 Eh
Zero-point correction 0.389548 Eh
Thermal correction to Energy 0.414419 Eh
Thermal correction to Enthalpy 0.415363 Eh
Thermal correction to Gibbs Free Energy 0.328442 Eh
Sum of electronic and zero-point Energies -1188.590589 Eh
Sum of electronic and thermal Energies -1188.565718 Eh
Sum of electronic and thermal Enthalpies -1188.564774 Eh
Sum of electronic and thermal Free Energies -1188.651695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6176 -1.1607 -2.4339 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7266 -145.4068 -153.6755 1.0149 -8.7674 1.2005

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