GENERAL INFO

Title: 000082704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52120
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: -580.622336861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4645 -2.7966 0.8411 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3605 -88.2535 -80.3555 -11.7130 3.2544 2.5590

JOB |

Energies

Energy Value Units
SCF Done: -580.622336289 Eh
Zero-point correction 0.272834 Eh
Thermal correction to Energy 0.287599 Eh
Thermal correction to Enthalpy 0.288543 Eh
Thermal correction to Gibbs Free Energy 0.228708 Eh
Sum of electronic and zero-point Energies -580.349503 Eh
Sum of electronic and thermal Energies -580.334738 Eh
Sum of electronic and thermal Enthalpies -580.333793 Eh
Sum of electronic and thermal Free Energies -580.393628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4513 2.7972 0.8618 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2623 -88.5162 -80.4075 -11.7516 -3.3444 -2.6891

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