GENERAL INFO

Title: 000186820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112198
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: -843.245838144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1183 1.6541 -0.0564 3.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3829 -105.1817 -126.7758 10.6578 0.9189 0.1914

JOB |

Energies

Energy Value Units
SCF Done: -843.245844142 Eh
Zero-point correction 0.248228 Eh
Thermal correction to Energy 0.262418 Eh
Thermal correction to Enthalpy 0.263363 Eh
Thermal correction to Gibbs Free Energy 0.207973 Eh
Sum of electronic and zero-point Energies -842.997616 Eh
Sum of electronic and thermal Energies -842.983426 Eh
Sum of electronic and thermal Enthalpies -842.982481 Eh
Sum of electronic and thermal Free Energies -843.037871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1272 -1.6382 0.0215 3.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5245 -105.0832 -126.7921 -10.5908 -0.9532 0.1200

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