GENERAL INFO

Title: 000221674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.580803596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 1.6359 0.5029 2.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5764 -91.3815 -85.6528 2.6929 -1.8959 -1.4378

JOB |

Energies

Energy Value Units
SCF Done: -654.580787999 Eh
Zero-point correction 0.259250 Eh
Thermal correction to Energy 0.273238 Eh
Thermal correction to Enthalpy 0.274182 Eh
Thermal correction to Gibbs Free Energy 0.214361 Eh
Sum of electronic and zero-point Energies -654.321538 Eh
Sum of electronic and thermal Energies -654.307550 Eh
Sum of electronic and thermal Enthalpies -654.306606 Eh
Sum of electronic and thermal Free Energies -654.366427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 1.5854 -0.9491 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3759 -90.2841 -86.8797 -1.7669 -1.2730 2.4285

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