GENERAL INFO

Title: 000007358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4490
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: -311.827202529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7055 -0.9308 0.6907 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3452 -44.1846 -43.4459 0.9070 -2.1838 -1.6818

JOB |

Energies

Energy Value Units
SCF Done: -311.827239314 Eh
Zero-point correction 0.190177 Eh
Thermal correction to Energy 0.199607 Eh
Thermal correction to Enthalpy 0.200551 Eh
Thermal correction to Gibbs Free Energy 0.156406 Eh
Sum of electronic and zero-point Energies -311.637063 Eh
Sum of electronic and thermal Energies -311.627632 Eh
Sum of electronic and thermal Enthalpies -311.626688 Eh
Sum of electronic and thermal Free Energies -311.670834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5903 -1.1193 0.6856 2.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9521 -44.2434 -43.8214 1.9119 -2.5955 -1.4402

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