GENERAL INFO

Title: 000228383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O3
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: -994.921026590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1676 0.9917 6.7077 6.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8056 -120.4278 -136.6999 -7.7411 4.4114 -3.4515

JOB |

Energies

Energy Value Units
SCF Done: -994.921023121 Eh
Zero-point correction 0.280411 Eh
Thermal correction to Energy 0.298664 Eh
Thermal correction to Enthalpy 0.299609 Eh
Thermal correction to Gibbs Free Energy 0.232517 Eh
Sum of electronic and zero-point Energies -994.640612 Eh
Sum of electronic and thermal Energies -994.622359 Eh
Sum of electronic and thermal Enthalpies -994.621414 Eh
Sum of electronic and thermal Free Energies -994.688506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0927 1.4802 -6.6301 6.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2531 -119.6014 -136.1344 7.0879 4.8233 4.8419

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