GENERAL INFO

Title: 000238778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145211
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: -768.698665919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4107 1.5316 0.0220 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8781 -90.9714 -113.9752 -2.0924 0.1533 0.1185

JOB |

Energies

Energy Value Units
SCF Done: -768.698655156 Eh
Zero-point correction 0.273908 Eh
Thermal correction to Energy 0.290757 Eh
Thermal correction to Enthalpy 0.291702 Eh
Thermal correction to Gibbs Free Energy 0.227995 Eh
Sum of electronic and zero-point Energies -768.424747 Eh
Sum of electronic and thermal Energies -768.407898 Eh
Sum of electronic and thermal Enthalpies -768.406954 Eh
Sum of electronic and thermal Free Energies -768.470660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4425 1.5228 0.0100 1.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0839 -90.9982 -113.9763 -2.3920 0.0241 -0.0200

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