GENERAL INFO

Title: 000011670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -311.837445838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7882 -1.4311 0.9054 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8093 -48.8415 -42.4423 -2.2127 0.6248 1.2051

JOB |

Energies

Energy Value Units
SCF Done: -311.837484805 Eh
Zero-point correction 0.188532 Eh
Thermal correction to Energy 0.197985 Eh
Thermal correction to Enthalpy 0.198930 Eh
Thermal correction to Gibbs Free Energy 0.155884 Eh
Sum of electronic and zero-point Energies -311.648953 Eh
Sum of electronic and thermal Energies -311.639499 Eh
Sum of electronic and thermal Enthalpies -311.638555 Eh
Sum of electronic and thermal Free Energies -311.681601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7628 1.5025 -0.8064 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7821 -49.0403 -42.3192 2.2566 -0.5916 0.7428

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