GENERAL INFO

Title: 000103492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83672
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: -463.083466015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6550 -0.2493 -1.5334 1.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3603 -61.0069 -64.7679 -3.3227 5.1012 -1.0213

JOB |

Energies

Energy Value Units
SCF Done: -463.083482381 Eh
Zero-point correction 0.203920 Eh
Thermal correction to Energy 0.216080 Eh
Thermal correction to Enthalpy 0.217024 Eh
Thermal correction to Gibbs Free Energy 0.165104 Eh
Sum of electronic and zero-point Energies -462.879562 Eh
Sum of electronic and thermal Energies -462.867403 Eh
Sum of electronic and thermal Enthalpies -462.866459 Eh
Sum of electronic and thermal Free Energies -462.918379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 0.2427 -1.5246 1.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5164 -60.1493 -64.5873 -4.1662 -5.2451 1.4642

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