GENERAL INFO

Title: 000070355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -654.569282401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -0.1527 1.2320 1.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3873 -86.3080 -93.6323 -2.8450 -1.1039 0.1556

JOB |

Energies

Energy Value Units
SCF Done: -654.569241220 Eh
Zero-point correction 0.259675 Eh
Thermal correction to Energy 0.273087 Eh
Thermal correction to Enthalpy 0.274031 Eh
Thermal correction to Gibbs Free Energy 0.219865 Eh
Sum of electronic and zero-point Energies -654.309567 Eh
Sum of electronic and thermal Energies -654.296155 Eh
Sum of electronic and thermal Enthalpies -654.295210 Eh
Sum of electronic and thermal Free Energies -654.349376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 1.0876 0.6716 1.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9020 -92.2346 -87.9550 -1.0659 2.2089 -2.8047

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