GENERAL INFO

Title: 000139722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74226
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: -348.625651262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 -0.2987 1.5409 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7130 -46.5441 -51.5803 1.0086 -0.3462 -1.3670

JOB |

Energies

Energy Value Units
SCF Done: -348.625657508 Eh
Zero-point correction 0.170333 Eh
Thermal correction to Energy 0.180432 Eh
Thermal correction to Enthalpy 0.181376 Eh
Thermal correction to Gibbs Free Energy 0.134096 Eh
Sum of electronic and zero-point Energies -348.455325 Eh
Sum of electronic and thermal Energies -348.445226 Eh
Sum of electronic and thermal Enthalpies -348.444281 Eh
Sum of electronic and thermal Free Energies -348.491561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 -0.6501 1.4293 1.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7155 -46.1828 -51.9531 1.0722 -0.1278 -0.0757

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