GENERAL INFO

Title: 000000858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -770.990264044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9976 -0.1797 -1.7008 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3207 -133.4134 -96.8396 7.7634 10.9500 7.4001

JOB |

Energies

Energy Value Units
SCF Done: -770.990212017 Eh
Zero-point correction 0.314604 Eh
Thermal correction to Energy 0.333461 Eh
Thermal correction to Enthalpy 0.334405 Eh
Thermal correction to Gibbs Free Energy 0.263797 Eh
Sum of electronic and zero-point Energies -770.675608 Eh
Sum of electronic and thermal Energies -770.656751 Eh
Sum of electronic and thermal Enthalpies -770.655807 Eh
Sum of electronic and thermal Free Energies -770.726415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8141 0.7873 -1.7338 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0634 -131.6579 -98.4992 7.7690 13.8775 -6.2184

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