GENERAL INFO

Title: 000140160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.856544206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 1.5402 -0.5936 1.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8310 -50.6732 -51.8102 -2.8613 2.0585 -1.1516

JOB |

Energies

Energy Value Units
SCF Done: -349.856536329 Eh
Zero-point correction 0.193493 Eh
Thermal correction to Energy 0.203370 Eh
Thermal correction to Enthalpy 0.204314 Eh
Thermal correction to Gibbs Free Energy 0.158423 Eh
Sum of electronic and zero-point Energies -349.663043 Eh
Sum of electronic and thermal Energies -349.653167 Eh
Sum of electronic and thermal Enthalpies -349.652222 Eh
Sum of electronic and thermal Free Energies -349.698113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5195 1.5891 0.4279 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7692 -50.5643 -52.1368 2.9868 1.6646 0.8171

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