GENERAL INFO

Title: 000037086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -348.622235798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 1.5202 0.1207 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5463 -48.1545 -50.4852 -5.1037 1.7212 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -348.622238477 Eh
Zero-point correction 0.171313 Eh
Thermal correction to Energy 0.180341 Eh
Thermal correction to Enthalpy 0.181285 Eh
Thermal correction to Gibbs Free Energy 0.137263 Eh
Sum of electronic and zero-point Energies -348.450925 Eh
Sum of electronic and thermal Energies -348.441897 Eh
Sum of electronic and thermal Enthalpies -348.440953 Eh
Sum of electronic and thermal Free Energies -348.484975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4821 -1.5064 -0.2220 1.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5072 -48.2195 -50.5144 5.0894 -1.3253 0.0567

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