GENERAL INFO

Title: 000143781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77686
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: -581.815444924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4771 0.0012 1.5352 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2994 -81.2233 -89.7649 0.0027 -2.1148 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -581.815420978 Eh
Zero-point correction 0.293188 Eh
Thermal correction to Energy 0.309015 Eh
Thermal correction to Enthalpy 0.309959 Eh
Thermal correction to Gibbs Free Energy 0.251017 Eh
Sum of electronic and zero-point Energies -581.522233 Eh
Sum of electronic and thermal Energies -581.506406 Eh
Sum of electronic and thermal Enthalpies -581.505462 Eh
Sum of electronic and thermal Free Energies -581.564404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5187 0.0012 1.5215 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2803 -81.2234 -90.0386 0.0055 -1.6438 0.0007

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