GENERAL INFO

Title: 000142931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76003
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: -463.068846913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2426 0.0363 1.3142 1.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3766 -58.2920 -61.9291 -2.1283 2.4762 0.4471

JOB |

Energies

Energy Value Units
SCF Done: -463.068844001 Eh
Zero-point correction 0.205885 Eh
Thermal correction to Energy 0.217034 Eh
Thermal correction to Enthalpy 0.217978 Eh
Thermal correction to Gibbs Free Energy 0.168788 Eh
Sum of electronic and zero-point Energies -462.862959 Eh
Sum of electronic and thermal Energies -462.851810 Eh
Sum of electronic and thermal Enthalpies -462.850866 Eh
Sum of electronic and thermal Free Energies -462.900056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -0.0433 1.3134 1.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3679 -58.2736 -61.9391 -2.1332 -2.4176 -0.4615

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