GENERAL INFO

Title: 000196244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118213
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: -998.302569640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0452 0.5370 -1.1506 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1252 -125.0601 -145.6456 -5.4871 4.3998 -4.5711

JOB |

Energies

Energy Value Units
SCF Done: -998.302551351 Eh
Zero-point correction 0.336405 Eh
Thermal correction to Energy 0.354888 Eh
Thermal correction to Enthalpy 0.355832 Eh
Thermal correction to Gibbs Free Energy 0.290058 Eh
Sum of electronic and zero-point Energies -997.966146 Eh
Sum of electronic and thermal Energies -997.947663 Eh
Sum of electronic and thermal Enthalpies -997.946719 Eh
Sum of electronic and thermal Free Energies -998.012493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0728 0.4831 1.1249 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3374 -125.3060 -145.0797 4.9671 4.2726 5.4063

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