GENERAL INFO

Title: 000101077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -386.971944594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1314 0.8992 -0.6697 3.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0314 -48.2356 -51.0556 -2.7727 -1.2269 -3.0682

JOB |

Energies

Energy Value Units
SCF Done: -386.971921415 Eh
Zero-point correction 0.193050 Eh
Thermal correction to Energy 0.203549 Eh
Thermal correction to Enthalpy 0.204494 Eh
Thermal correction to Gibbs Free Energy 0.158468 Eh
Sum of electronic and zero-point Energies -386.778871 Eh
Sum of electronic and thermal Energies -386.768372 Eh
Sum of electronic and thermal Enthalpies -386.767428 Eh
Sum of electronic and thermal Free Energies -386.813454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1005 1.0326 -0.6175 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8981 -48.0425 -51.4228 -3.0867 -1.3244 -2.8961

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