GENERAL INFO

Title: 000012571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10831
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: -425.052091772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8965 1.5040 -0.8626 1.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3638 -59.2993 -56.9340 3.0750 -1.7024 3.1819

JOB |

Energies

Energy Value Units
SCF Done: -425.052105273 Eh
Zero-point correction 0.199003 Eh
Thermal correction to Energy 0.210710 Eh
Thermal correction to Enthalpy 0.211654 Eh
Thermal correction to Gibbs Free Energy 0.160339 Eh
Sum of electronic and zero-point Energies -424.853103 Eh
Sum of electronic and thermal Energies -424.841395 Eh
Sum of electronic and thermal Enthalpies -424.840451 Eh
Sum of electronic and thermal Free Energies -424.891766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 1.4811 -0.9270 1.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3128 -59.2335 -57.1848 2.8395 -1.8671 3.3103

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