GENERAL INFO

Title: 000011284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7339
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: -845.829076412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 0.0886 -1.4996 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5181 -99.8689 -129.7870 1.6775 -0.4712 -5.1585

JOB |

Energies

Energy Value Units
SCF Done: -845.829078142 Eh
Zero-point correction 0.297081 Eh
Thermal correction to Energy 0.313509 Eh
Thermal correction to Enthalpy 0.314453 Eh
Thermal correction to Gibbs Free Energy 0.254097 Eh
Sum of electronic and zero-point Energies -845.531997 Eh
Sum of electronic and thermal Energies -845.515569 Eh
Sum of electronic and thermal Enthalpies -845.514625 Eh
Sum of electronic and thermal Free Energies -845.574982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0270 -0.0867 1.4998 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4611 -99.9514 -129.7362 -1.8185 0.5179 -5.1033

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