GENERAL INFO

Title: 000101913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2
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: -463.085596088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5232 -1.0455 1.7172 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5190 -60.8564 -64.3941 -1.0579 4.5508 3.9291

JOB |

Energies

Energy Value Units
SCF Done: -463.085502326 Eh
Zero-point correction 0.203304 Eh
Thermal correction to Energy 0.216154 Eh
Thermal correction to Enthalpy 0.217098 Eh
Thermal correction to Gibbs Free Energy 0.161303 Eh
Sum of electronic and zero-point Energies -462.882199 Eh
Sum of electronic and thermal Energies -462.869348 Eh
Sum of electronic and thermal Enthalpies -462.868404 Eh
Sum of electronic and thermal Free Energies -462.924200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5846 1.6445 1.0715 2.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8436 -64.0753 -60.5029 -3.4132 -3.5132 -3.3172

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