GENERAL INFO

Title: 000244778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148957
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: -768.723214558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -3.3701 -0.9776 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1565 -109.8425 -103.1015 3.8083 -11.7406 1.9636

JOB |

Energies

Energy Value Units
SCF Done: -768.723211211 Eh
Zero-point correction 0.274481 Eh
Thermal correction to Energy 0.291049 Eh
Thermal correction to Enthalpy 0.291994 Eh
Thermal correction to Gibbs Free Energy 0.227170 Eh
Sum of electronic and zero-point Energies -768.448730 Eh
Sum of electronic and thermal Energies -768.432162 Eh
Sum of electronic and thermal Enthalpies -768.431218 Eh
Sum of electronic and thermal Free Energies -768.496041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0784 3.1573 -1.5288 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9161 -110.2277 -103.1816 6.4392 10.4034 -0.5605

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