GENERAL INFO

Title: 000084336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54928
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: -348.616151162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5232 -1.4225 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5947 -54.3696 -44.9397 0.0006 0.0001 2.6381

JOB |

Energies

Energy Value Units
SCF Done: -348.616152419 Eh
Zero-point correction 0.172946 Eh
Thermal correction to Energy 0.181883 Eh
Thermal correction to Enthalpy 0.182827 Eh
Thermal correction to Gibbs Free Energy 0.138911 Eh
Sum of electronic and zero-point Energies -348.443206 Eh
Sum of electronic and thermal Energies -348.434269 Eh
Sum of electronic and thermal Enthalpies -348.433325 Eh
Sum of electronic and thermal Free Energies -348.477242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3286 1.6058 2.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5952 -53.4041 -45.8188 -0.0006 0.0000 3.6871

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