GENERAL INFO

Title: 000011264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7354
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: -311.834190656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3062 1.5655 -1.1409 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8371 -49.9170 -42.8614 -0.8962 0.7833 2.4973

JOB |

Energies

Energy Value Units
SCF Done: -311.834184979 Eh
Zero-point correction 0.188965 Eh
Thermal correction to Energy 0.198614 Eh
Thermal correction to Enthalpy 0.199558 Eh
Thermal correction to Gibbs Free Energy 0.155182 Eh
Sum of electronic and zero-point Energies -311.645220 Eh
Sum of electronic and thermal Energies -311.635571 Eh
Sum of electronic and thermal Enthalpies -311.634627 Eh
Sum of electronic and thermal Free Energies -311.679003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2971 1.5086 -1.2174 1.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8235 -49.6707 -43.1784 -0.8330 0.8462 2.8679

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