GENERAL INFO

Title: 000020257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 2
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: -1038.70187858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6268 1.5731 -0.2254 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1191 -142.0328 -140.3745 -4.2651 3.8300 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -1038.70187577 Eh
Zero-point correction 0.383582 Eh
Thermal correction to Energy 0.405120 Eh
Thermal correction to Enthalpy 0.406064 Eh
Thermal correction to Gibbs Free Energy 0.332933 Eh
Sum of electronic and zero-point Energies -1038.318294 Eh
Sum of electronic and thermal Energies -1038.296756 Eh
Sum of electronic and thermal Enthalpies -1038.295812 Eh
Sum of electronic and thermal Free Energies -1038.368943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5901 1.6411 0.1485 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7679 -141.7169 -140.3289 4.7048 3.5805 0.0804

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