GENERAL INFO

Title: 000061874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.711459312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 0.8666 0.7580 6.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1652 -56.3138 -51.8003 2.8021 2.7867 2.5106

JOB |

Energies

Energy Value Units
SCF Done: -386.711447848 Eh
Zero-point correction 0.176484 Eh
Thermal correction to Energy 0.187256 Eh
Thermal correction to Enthalpy 0.188200 Eh
Thermal correction to Gibbs Free Energy 0.139157 Eh
Sum of electronic and zero-point Energies -386.534964 Eh
Sum of electronic and thermal Energies -386.524192 Eh
Sum of electronic and thermal Enthalpies -386.523248 Eh
Sum of electronic and thermal Free Energies -386.572291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0225 1.0515 -0.6213 6.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9533 -50.7924 -57.4066 3.9741 -1.9760 -0.5261

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