GENERAL INFO

Title: 000114490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94112
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: -463.120615576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2239 -0.5527 -1.1956 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0463 -60.3754 -64.8386 4.0363 3.7265 -1.8263

JOB |

Energies

Energy Value Units
SCF Done: -463.120592551 Eh
Zero-point correction 0.208064 Eh
Thermal correction to Energy 0.218377 Eh
Thermal correction to Enthalpy 0.219321 Eh
Thermal correction to Gibbs Free Energy 0.171341 Eh
Sum of electronic and zero-point Energies -462.912528 Eh
Sum of electronic and thermal Energies -462.902216 Eh
Sum of electronic and thermal Enthalpies -462.901272 Eh
Sum of electronic and thermal Free Energies -462.949251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 -0.5547 -1.2161 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9678 -60.4248 -64.9785 4.0415 3.6920 -1.9266

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