GENERAL INFO

Title: 000153299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98316
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: -843.360388894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5006 0.0001 0.0001 3.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1149 -99.7459 -125.2698 0.0008 0.0005 0.3257

JOB |

Energies

Energy Value Units
SCF Done: -843.360388782 Eh
Zero-point correction 0.252940 Eh
Thermal correction to Energy 0.267007 Eh
Thermal correction to Enthalpy 0.267951 Eh
Thermal correction to Gibbs Free Energy 0.212555 Eh
Sum of electronic and zero-point Energies -843.107449 Eh
Sum of electronic and thermal Energies -843.093381 Eh
Sum of electronic and thermal Enthalpies -843.092437 Eh
Sum of electronic and thermal Free Energies -843.147834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5007 0.0000 -0.0001 3.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9043 -99.7436 -125.2722 0.0000 -0.0005 0.2100

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