GENERAL INFO

Title: 000142300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76499
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: -348.675917323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 1.6777 0.2359 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4386 -50.5577 -49.9106 -0.0339 -0.4094 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -348.675917505 Eh
Zero-point correction 0.173644 Eh
Thermal correction to Energy 0.182697 Eh
Thermal correction to Enthalpy 0.183641 Eh
Thermal correction to Gibbs Free Energy 0.139921 Eh
Sum of electronic and zero-point Energies -348.502273 Eh
Sum of electronic and thermal Energies -348.493221 Eh
Sum of electronic and thermal Enthalpies -348.492277 Eh
Sum of electronic and thermal Free Energies -348.535997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4598 1.6861 0.2071 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3732 -50.6382 -49.9070 -0.0668 -0.4089 -0.0065

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