GENERAL INFO

Title: 000101550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82591
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: -386.720603954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0026 -0.3699 -1.1090 3.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0404 -51.8000 -54.1035 1.8669 4.2960 -1.5134

JOB |

Energies

Energy Value Units
SCF Done: -386.720567852 Eh
Zero-point correction 0.179239 Eh
Thermal correction to Energy 0.188424 Eh
Thermal correction to Enthalpy 0.189368 Eh
Thermal correction to Gibbs Free Energy 0.145186 Eh
Sum of electronic and zero-point Energies -386.541329 Eh
Sum of electronic and thermal Energies -386.532144 Eh
Sum of electronic and thermal Enthalpies -386.531200 Eh
Sum of electronic and thermal Free Energies -386.575382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8092 1.1963 1.0289 3.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9505 -54.0444 -53.8093 -5.3486 -3.3088 -2.5689

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