GENERAL INFO

Title: 000110697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88905
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: -348.655504168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8633 0.7456 -0.8539 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7235 -49.9964 -47.1643 -1.6222 2.7332 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -348.655498890 Eh
Zero-point correction 0.170265 Eh
Thermal correction to Energy 0.180380 Eh
Thermal correction to Enthalpy 0.181324 Eh
Thermal correction to Gibbs Free Energy 0.134721 Eh
Sum of electronic and zero-point Energies -348.485234 Eh
Sum of electronic and thermal Energies -348.475119 Eh
Sum of electronic and thermal Enthalpies -348.474175 Eh
Sum of electronic and thermal Free Energies -348.520778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8686 -0.7208 0.8574 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7427 -49.9734 -47.2047 1.5467 -2.8013 -0.0875

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