GENERAL INFO

Title: 000069412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42227
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: -311.816407553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 -1.5816 0.0156 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6087 -46.9600 -45.3666 -4.4497 0.0489 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -311.816408103 Eh
Zero-point correction 0.189525 Eh
Thermal correction to Energy 0.199287 Eh
Thermal correction to Enthalpy 0.200231 Eh
Thermal correction to Gibbs Free Energy 0.154465 Eh
Sum of electronic and zero-point Energies -311.626883 Eh
Sum of electronic and thermal Energies -311.617122 Eh
Sum of electronic and thermal Enthalpies -311.616177 Eh
Sum of electronic and thermal Free Energies -311.661943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.5816 0.0059 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5470 -47.1157 -45.3666 -4.4177 0.0182 0.0041

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