GENERAL INFO

Title: 000284106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.532401926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0436 3.3450 0.1563 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3619 -100.6993 -112.0579 8.0581 0.5710 0.3101

JOB |

Energies

Energy Value Units
SCF Done: -767.532397646 Eh
Zero-point correction 0.250952 Eh
Thermal correction to Energy 0.267434 Eh
Thermal correction to Enthalpy 0.268378 Eh
Thermal correction to Gibbs Free Energy 0.203433 Eh
Sum of electronic and zero-point Energies -767.281446 Eh
Sum of electronic and thermal Energies -767.264964 Eh
Sum of electronic and thermal Enthalpies -767.264020 Eh
Sum of electronic and thermal Free Energies -767.328965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9847 -3.3837 -0.0395 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0558 -101.0019 -112.0583 7.3276 -0.4499 -0.0368

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