GENERAL INFO

Title: 000150795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 O 3
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: -1112.61054759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3919 -1.2347 0.0115 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8977 -140.6959 -153.1153 5.2700 0.0013 -5.5726

JOB |

Energies

Energy Value Units
SCF Done: -1112.61052803 Eh
Zero-point correction 0.362469 Eh
Thermal correction to Energy 0.386022 Eh
Thermal correction to Enthalpy 0.386966 Eh
Thermal correction to Gibbs Free Energy 0.308464 Eh
Sum of electronic and zero-point Energies -1112.248059 Eh
Sum of electronic and thermal Energies -1112.224506 Eh
Sum of electronic and thermal Enthalpies -1112.223562 Eh
Sum of electronic and thermal Free Energies -1112.302065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 1.2108 0.6055 2.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1709 -138.7283 -154.6210 -5.4778 -1.5113 3.5402

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