GENERAL INFO

Title: 000069833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49618
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: -349.881284349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 1.5354 0.9916 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8347 -50.8531 -50.2599 -6.6129 -3.7039 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -349.881281019 Eh
Zero-point correction 0.197729 Eh
Thermal correction to Energy 0.206061 Eh
Thermal correction to Enthalpy 0.207005 Eh
Thermal correction to Gibbs Free Energy 0.164360 Eh
Sum of electronic and zero-point Energies -349.683552 Eh
Sum of electronic and thermal Energies -349.675220 Eh
Sum of electronic and thermal Enthalpies -349.674276 Eh
Sum of electronic and thermal Free Energies -349.716921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4328 1.5497 0.9709 1.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7619 -50.8733 -50.3192 -6.5913 -3.5546 -0.0208

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