GENERAL INFO

Title: 000170813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102013
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: -580.615575480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3056 -2.2384 0.0452 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9668 -84.8742 -83.5689 10.7836 -3.2660 -5.1349

JOB |

Energies

Energy Value Units
SCF Done: -580.615603544 Eh
Zero-point correction 0.274563 Eh
Thermal correction to Energy 0.289583 Eh
Thermal correction to Enthalpy 0.290528 Eh
Thermal correction to Gibbs Free Energy 0.230125 Eh
Sum of electronic and zero-point Energies -580.341041 Eh
Sum of electronic and thermal Energies -580.326020 Eh
Sum of electronic and thermal Enthalpies -580.325076 Eh
Sum of electronic and thermal Free Energies -580.385479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2981 2.2521 0.0713 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0659 -84.3675 -84.0616 -11.4970 2.7555 -5.1500

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