GENERAL INFO

Title: 000031276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -425.049765332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 -1.9210 -0.2722 2.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3827 -61.1662 -55.4296 6.1763 0.7916 -0.9126

JOB |

Energies

Energy Value Units
SCF Done: -425.049767486 Eh
Zero-point correction 0.198547 Eh
Thermal correction to Energy 0.209467 Eh
Thermal correction to Enthalpy 0.210412 Eh
Thermal correction to Gibbs Free Energy 0.160650 Eh
Sum of electronic and zero-point Energies -424.851220 Eh
Sum of electronic and thermal Energies -424.840300 Eh
Sum of electronic and thermal Enthalpies -424.839356 Eh
Sum of electronic and thermal Free Energies -424.889117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -1.9698 -0.1216 2.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1237 -61.6201 -55.3115 -5.9963 -0.3628 -0.3625

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