GENERAL INFO

Title: 000152137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98973
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: -918.587767149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4580 0.8455 1.6420 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7968 -129.0246 -127.5303 18.2719 -3.8927 0.2204

JOB |

Energies

Energy Value Units
SCF Done: -918.587789381 Eh
Zero-point correction 0.255507 Eh
Thermal correction to Energy 0.271906 Eh
Thermal correction to Enthalpy 0.272850 Eh
Thermal correction to Gibbs Free Energy 0.210491 Eh
Sum of electronic and zero-point Energies -918.332282 Eh
Sum of electronic and thermal Energies -918.315883 Eh
Sum of electronic and thermal Enthalpies -918.314939 Eh
Sum of electronic and thermal Free Energies -918.377298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4793 0.1233 1.8142 3.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6055 -129.7646 -128.2159 17.5753 2.5488 -0.6735

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