GENERAL INFO

Title: 000103797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.762674014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0842 1.8537 1.8925 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4800 -89.5427 -89.5938 7.6872 3.5676 -6.8961

JOB |

Energies

Energy Value Units
SCF Done: -581.762700546 Eh
Zero-point correction 0.295048 Eh
Thermal correction to Energy 0.310843 Eh
Thermal correction to Enthalpy 0.311787 Eh
Thermal correction to Gibbs Free Energy 0.250720 Eh
Sum of electronic and zero-point Energies -581.467653 Eh
Sum of electronic and thermal Energies -581.451858 Eh
Sum of electronic and thermal Enthalpies -581.450914 Eh
Sum of electronic and thermal Free Energies -581.511980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1127 -1.9263 1.8010 2.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8287 -91.1734 -87.8989 7.7808 -3.3093 6.4090

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