GENERAL INFO

Title: 000006493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3601
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: -311.837326105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1417 -0.1486 -1.7734 1.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2669 -44.2118 -49.2235 -2.0262 -1.0950 2.0969

JOB |

Energies

Energy Value Units
SCF Done: -311.837313140 Eh
Zero-point correction 0.188776 Eh
Thermal correction to Energy 0.198281 Eh
Thermal correction to Enthalpy 0.199226 Eh
Thermal correction to Gibbs Free Energy 0.155740 Eh
Sum of electronic and zero-point Energies -311.648537 Eh
Sum of electronic and thermal Energies -311.639032 Eh
Sum of electronic and thermal Enthalpies -311.638088 Eh
Sum of electronic and thermal Free Energies -311.681574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1042 0.1679 1.7741 1.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3852 -44.0925 -49.2788 1.9945 1.1282 2.1283

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