GENERAL INFO

Title: 000164966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
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: -768.669424007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7688 0.3205 -0.1683 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8652 -101.2653 -105.6911 11.6200 -0.3577 0.8194

JOB |

Energies

Energy Value Units
SCF Done: -768.669453381 Eh
Zero-point correction 0.274884 Eh
Thermal correction to Energy 0.290852 Eh
Thermal correction to Enthalpy 0.291796 Eh
Thermal correction to Gibbs Free Energy 0.228788 Eh
Sum of electronic and zero-point Energies -768.394570 Eh
Sum of electronic and thermal Energies -768.378602 Eh
Sum of electronic and thermal Enthalpies -768.377658 Eh
Sum of electronic and thermal Free Energies -768.440665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4735 1.5049 0.0425 3.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1722 -106.3756 -105.6615 -4.1867 -1.6031 -0.6954

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