GENERAL INFO

Title: 000007745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4135
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: -311.828712296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8312 -0.1108 1.1202 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0843 -46.3848 -43.2052 -1.6052 3.3846 1.8139

JOB |

Energies

Energy Value Units
SCF Done: -311.828713898 Eh
Zero-point correction 0.189719 Eh
Thermal correction to Energy 0.199317 Eh
Thermal correction to Enthalpy 0.200261 Eh
Thermal correction to Gibbs Free Energy 0.155378 Eh
Sum of electronic and zero-point Energies -311.638995 Eh
Sum of electronic and thermal Energies -311.629397 Eh
Sum of electronic and thermal Enthalpies -311.628453 Eh
Sum of electronic and thermal Free Energies -311.673336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8272 0.1230 -1.1255 2.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0724 -46.4073 -43.2318 1.6524 -3.4198 1.8401

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