GENERAL INFO

Title: 000226158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.734337855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8006 -1.6766 -0.9215 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1373 -95.7048 -112.5476 -2.9157 1.1835 -2.9867

JOB |

Energies

Energy Value Units
SCF Done: -768.734303327 Eh
Zero-point correction 0.274808 Eh
Thermal correction to Energy 0.290428 Eh
Thermal correction to Enthalpy 0.291372 Eh
Thermal correction to Gibbs Free Energy 0.233073 Eh
Sum of electronic and zero-point Energies -768.459496 Eh
Sum of electronic and thermal Energies -768.443875 Eh
Sum of electronic and thermal Enthalpies -768.442931 Eh
Sum of electronic and thermal Free Energies -768.501231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7957 1.6581 0.9581 2.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1282 -95.8988 -112.7449 2.9163 -1.1984 -2.7603

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