GENERAL INFO

Title: 000188180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 2
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: -918.629141904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 -0.1822 -0.0002 0.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4283 -115.5763 -134.6829 14.3287 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -918.629114439 Eh
Zero-point correction 0.257020 Eh
Thermal correction to Energy 0.272632 Eh
Thermal correction to Enthalpy 0.273576 Eh
Thermal correction to Gibbs Free Energy 0.215242 Eh
Sum of electronic and zero-point Energies -918.372095 Eh
Sum of electronic and thermal Energies -918.356482 Eh
Sum of electronic and thermal Enthalpies -918.355538 Eh
Sum of electronic and thermal Free Energies -918.413873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1691 -0.1793 0.0002 0.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9283 -115.0725 -134.6820 -14.9046 -0.0005 -0.0004

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