GENERAL INFO

Title: 000257875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.372016539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4503 3.0495 -1.0037 3.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0439 -99.9422 -99.8605 -8.1756 5.3297 0.4683

JOB |

Energies

Energy Value Units
SCF Done: -692.372001249 Eh
Zero-point correction 0.247684 Eh
Thermal correction to Energy 0.262532 Eh
Thermal correction to Enthalpy 0.263477 Eh
Thermal correction to Gibbs Free Energy 0.203828 Eh
Sum of electronic and zero-point Energies -692.124317 Eh
Sum of electronic and thermal Energies -692.109469 Eh
Sum of electronic and thermal Enthalpies -692.108525 Eh
Sum of electronic and thermal Free Energies -692.168173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4542 -3.2052 0.1563 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2272 -100.3168 -99.6070 -9.7845 -1.7951 -0.0445

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