GENERAL INFO

Title: 000078851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51926
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: -845.824412125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 1.1719 -2.2498 3.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9067 -112.0208 -120.4339 10.9784 -8.2699 -3.7367

JOB |

Energies

Energy Value Units
SCF Done: -845.824384074 Eh
Zero-point correction 0.293865 Eh
Thermal correction to Energy 0.311398 Eh
Thermal correction to Enthalpy 0.312342 Eh
Thermal correction to Gibbs Free Energy 0.247248 Eh
Sum of electronic and zero-point Energies -845.530519 Eh
Sum of electronic and thermal Energies -845.512986 Eh
Sum of electronic and thermal Enthalpies -845.512042 Eh
Sum of electronic and thermal Free Energies -845.577136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3303 1.2012 -1.8059 3.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5275 -108.0974 -121.1564 9.0746 -4.9123 -3.0005

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