GENERAL INFO

Title: 000183890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113024
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: -424.983338906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -0.1569 0.3040 0.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3671 -62.8196 -52.1073 -8.6043 1.1151 -3.2312

JOB |

Energies

Energy Value Units
SCF Done: -424.983304540 Eh
Zero-point correction 0.199935 Eh
Thermal correction to Energy 0.210644 Eh
Thermal correction to Enthalpy 0.211588 Eh
Thermal correction to Gibbs Free Energy 0.163386 Eh
Sum of electronic and zero-point Energies -424.783370 Eh
Sum of electronic and thermal Energies -424.772661 Eh
Sum of electronic and thermal Enthalpies -424.771717 Eh
Sum of electronic and thermal Free Energies -424.819919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8754 0.2182 -0.3163 0.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0445 -64.3805 -51.9505 8.4617 -1.7044 -2.6900

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