GENERAL INFO

Title: 000095527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -922.137764221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0766 -2.2753 0.2555 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0650 -128.5938 -121.7013 3.2455 -5.9212 4.9771

JOB |

Energies

Energy Value Units
SCF Done: -922.137751854 Eh
Zero-point correction 0.320521 Eh
Thermal correction to Energy 0.339252 Eh
Thermal correction to Enthalpy 0.340196 Eh
Thermal correction to Gibbs Free Energy 0.272461 Eh
Sum of electronic and zero-point Energies -921.817231 Eh
Sum of electronic and thermal Energies -921.798500 Eh
Sum of electronic and thermal Enthalpies -921.797556 Eh
Sum of electronic and thermal Free Energies -921.865291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 2.2237 0.2752 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6338 -128.4791 -122.1013 2.5880 5.6606 -5.3863

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