GENERAL INFO

Title: 000105513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.608955048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 2.7331 0.4810 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4225 -93.6576 -82.6679 8.5474 2.8805 -4.7915

JOB |

Energies

Energy Value Units
SCF Done: -580.608906717 Eh
Zero-point correction 0.272539 Eh
Thermal correction to Energy 0.287073 Eh
Thermal correction to Enthalpy 0.288017 Eh
Thermal correction to Gibbs Free Energy 0.230313 Eh
Sum of electronic and zero-point Energies -580.336367 Eh
Sum of electronic and thermal Energies -580.321834 Eh
Sum of electronic and thermal Enthalpies -580.320890 Eh
Sum of electronic and thermal Free Energies -580.378594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0606 -2.6094 -0.9418 2.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0324 -91.6939 -84.8608 -7.4313 -3.8875 -6.5968

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