GENERAL INFO

Title: 000148956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 1
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: -845.827860991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2697 0.6135 1.5018 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4226 -103.2969 -129.4101 0.1462 3.8307 5.8105

JOB |

Energies

Energy Value Units
SCF Done: -845.827869602 Eh
Zero-point correction 0.296458 Eh
Thermal correction to Energy 0.313052 Eh
Thermal correction to Enthalpy 0.313997 Eh
Thermal correction to Gibbs Free Energy 0.252864 Eh
Sum of electronic and zero-point Energies -845.531412 Eh
Sum of electronic and thermal Energies -845.514817 Eh
Sum of electronic and thermal Enthalpies -845.513873 Eh
Sum of electronic and thermal Free Energies -845.575005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2494 0.6640 1.4836 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3537 -103.1145 -129.8414 0.3900 3.7966 4.7676

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