GENERAL INFO

Title: 000142756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76122
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: -463.060406255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5571 -3.3793 0.0071 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5922 -63.8761 -59.3809 -8.8891 -0.0311 -0.0319

JOB |

Energies

Energy Value Units
SCF Done: -463.060404451 Eh
Zero-point correction 0.202855 Eh
Thermal correction to Energy 0.215413 Eh
Thermal correction to Enthalpy 0.216357 Eh
Thermal correction to Gibbs Free Energy 0.162403 Eh
Sum of electronic and zero-point Energies -462.857549 Eh
Sum of electronic and thermal Energies -462.844991 Eh
Sum of electronic and thermal Enthalpies -462.844047 Eh
Sum of electronic and thermal Free Energies -462.898001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5190 -3.4189 -0.0059 4.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5625 -64.1929 -59.3811 9.7248 0.0297 0.0052

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