GENERAL INFO

Title: 000080224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -349.893047169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -1.0206 2.7716 2.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8475 -50.6246 -54.6409 0.0040 -0.0078 4.2796

JOB |

Energies

Energy Value Units
SCF Done: -349.893060376 Eh
Zero-point correction 0.194183 Eh
Thermal correction to Energy 0.204772 Eh
Thermal correction to Enthalpy 0.205716 Eh
Thermal correction to Gibbs Free Energy 0.158059 Eh
Sum of electronic and zero-point Energies -349.698877 Eh
Sum of electronic and thermal Energies -349.688289 Eh
Sum of electronic and thermal Enthalpies -349.687344 Eh
Sum of electronic and thermal Free Energies -349.735001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.8659 -2.8237 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8474 -50.1905 -55.3073 -0.0043 -0.0108 -4.1058

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