GENERAL INFO

Title: 000014237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9465
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: -425.057625655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 1.3879 -0.0538 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0458 -62.5546 -55.9571 -3.1506 -0.0146 0.1750

JOB |

Energies

Energy Value Units
SCF Done: -425.057621795 Eh
Zero-point correction 0.198366 Eh
Thermal correction to Energy 0.209692 Eh
Thermal correction to Enthalpy 0.210636 Eh
Thermal correction to Gibbs Free Energy 0.160309 Eh
Sum of electronic and zero-point Energies -424.859256 Eh
Sum of electronic and thermal Energies -424.847930 Eh
Sum of electronic and thermal Enthalpies -424.846985 Eh
Sum of electronic and thermal Free Energies -424.897313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6954 -1.3901 0.0126 1.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1021 -62.6260 -55.9541 3.2126 0.0263 -0.0250

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