GENERAL INFO

Title: 000011419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7232
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: -348.703414656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5053 2.0934 -1.1793 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8842 -52.5086 -48.4312 4.7840 -1.7443 1.8465

JOB |

Energies

Energy Value Units
SCF Done: -348.703561222 Eh
Zero-point correction 0.175433 Eh
Thermal correction to Energy 0.183558 Eh
Thermal correction to Enthalpy 0.184503 Eh
Thermal correction to Gibbs Free Energy 0.143043 Eh
Sum of electronic and zero-point Energies -348.528128 Eh
Sum of electronic and thermal Energies -348.520003 Eh
Sum of electronic and thermal Enthalpies -348.519059 Eh
Sum of electronic and thermal Free Energies -348.560518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2820 -2.3683 1.1118 3.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9193 -53.7956 -48.2775 -4.7669 1.3770 1.8738

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