GENERAL INFO

Title: 000150719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99771
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: -922.185435592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5427 1.2378 0.1415 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5659 -107.3332 -132.4270 -15.9439 -1.1526 0.5873

JOB |

Energies

Energy Value Units
SCF Done: -922.185478805 Eh
Zero-point correction 0.322608 Eh
Thermal correction to Energy 0.341287 Eh
Thermal correction to Enthalpy 0.342231 Eh
Thermal correction to Gibbs Free Energy 0.275188 Eh
Sum of electronic and zero-point Energies -921.862871 Eh
Sum of electronic and thermal Energies -921.844192 Eh
Sum of electronic and thermal Enthalpies -921.843247 Eh
Sum of electronic and thermal Free Energies -921.910290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5597 -1.2099 0.0291 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1820 -106.6766 -132.4030 15.4431 -0.1014 -0.0535

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