GENERAL INFO

Title: 000153567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -844.597811118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3063 -1.4968 1.0355 2.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1518 -103.3854 -126.0839 6.8868 -7.7385 0.7811

JOB |

Energies

Energy Value Units
SCF Done: -844.597779728 Eh
Zero-point correction 0.276575 Eh
Thermal correction to Energy 0.290826 Eh
Thermal correction to Enthalpy 0.291770 Eh
Thermal correction to Gibbs Free Energy 0.236407 Eh
Sum of electronic and zero-point Energies -844.321204 Eh
Sum of electronic and thermal Energies -844.306954 Eh
Sum of electronic and thermal Enthalpies -844.306009 Eh
Sum of electronic and thermal Free Energies -844.361373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2313 -1.6047 -1.0380 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0959 -104.2169 -125.9984 -7.7400 -7.6274 -0.9900

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