GENERAL INFO

Title: 000189382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.465207653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2823 0.7097 0.0001 1.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5569 -95.4688 -129.4785 -2.7334 0.0000 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -843.465205012 Eh
Zero-point correction 0.252720 Eh
Thermal correction to Energy 0.267252 Eh
Thermal correction to Enthalpy 0.268196 Eh
Thermal correction to Gibbs Free Energy 0.211834 Eh
Sum of electronic and zero-point Energies -843.212485 Eh
Sum of electronic and thermal Energies -843.197953 Eh
Sum of electronic and thermal Enthalpies -843.197009 Eh
Sum of electronic and thermal Free Energies -843.253371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -0.7334 -0.0001 1.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6011 -95.4282 -129.4787 2.3614 0.0002 0.0039

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