GENERAL INFO

Title: 000108919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85671
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: -463.093686650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9453 -0.0069 1.1700 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1367 -62.3054 -65.9427 -0.0439 3.3816 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -463.093685037 Eh
Zero-point correction 0.204053 Eh
Thermal correction to Energy 0.216311 Eh
Thermal correction to Enthalpy 0.217255 Eh
Thermal correction to Gibbs Free Energy 0.164633 Eh
Sum of electronic and zero-point Energies -462.889632 Eh
Sum of electronic and thermal Energies -462.877374 Eh
Sum of electronic and thermal Enthalpies -462.876430 Eh
Sum of electronic and thermal Free Energies -462.929052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9511 0.0125 -1.1604 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3368 -62.3056 -65.9287 0.0237 -3.4962 0.0319

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