GENERAL INFO

Title: 000243552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147598
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: -768.677869927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6756 -114.3304 -95.1987 -0.0007 6.0354 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -768.677912600 Eh
Zero-point correction 0.273111 Eh
Thermal correction to Energy 0.288081 Eh
Thermal correction to Enthalpy 0.289025 Eh
Thermal correction to Gibbs Free Energy 0.228690 Eh
Sum of electronic and zero-point Energies -768.404802 Eh
Sum of electronic and thermal Energies -768.389831 Eh
Sum of electronic and thermal Enthalpies -768.388887 Eh
Sum of electronic and thermal Free Energies -768.449222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9901 -94.8826 -114.3311 -5.9621 0.0000 0.0001

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