GENERAL INFO

Title: 000042029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27016
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: -843.481294037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8189 1.0250 -0.0003 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9105 -94.6730 -129.4793 3.1948 0.0012 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -843.481311843 Eh
Zero-point correction 0.253899 Eh
Thermal correction to Energy 0.268046 Eh
Thermal correction to Enthalpy 0.268990 Eh
Thermal correction to Gibbs Free Energy 0.213681 Eh
Sum of electronic and zero-point Energies -843.227413 Eh
Sum of electronic and thermal Energies -843.213266 Eh
Sum of electronic and thermal Enthalpies -843.212321 Eh
Sum of electronic and thermal Free Energies -843.267631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8086 1.0332 0.0003 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9428 -94.7024 -129.4796 -3.0645 0.0011 0.0019

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