GENERAL INFO

Title: 000150554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -998.311819511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5162 0.3966 1.7709 1.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7603 -121.8944 -152.2168 -1.2736 -14.2349 -9.9333

JOB |

Energies

Energy Value Units
SCF Done: -998.311779299 Eh
Zero-point correction 0.334082 Eh
Thermal correction to Energy 0.353275 Eh
Thermal correction to Enthalpy 0.354219 Eh
Thermal correction to Gibbs Free Energy 0.284228 Eh
Sum of electronic and zero-point Energies -997.977697 Eh
Sum of electronic and thermal Energies -997.958504 Eh
Sum of electronic and thermal Enthalpies -997.957560 Eh
Sum of electronic and thermal Free Energies -998.027551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 0.3322 -1.7791 1.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6033 -121.4111 -152.6234 1.0675 -14.4569 8.3065

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