GENERAL INFO

Title: 000135488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -920.973064209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6526 1.5026 0.0731 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3743 -129.0162 -132.4558 -6.9915 0.0560 3.0660

JOB |

Energies

Energy Value Units
SCF Done: -920.973087353 Eh
Zero-point correction 0.300106 Eh
Thermal correction to Energy 0.317940 Eh
Thermal correction to Enthalpy 0.318884 Eh
Thermal correction to Gibbs Free Energy 0.255180 Eh
Sum of electronic and zero-point Energies -920.672981 Eh
Sum of electronic and thermal Energies -920.655148 Eh
Sum of electronic and thermal Enthalpies -920.654203 Eh
Sum of electronic and thermal Free Energies -920.717907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7100 -1.4316 0.1482 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9767 -128.7289 -132.1650 -8.3313 -0.0478 -3.2116

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