GENERAL INFO

Title: 000145295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79445
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: -349.864503077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 1.4955 0.8269 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2819 -56.0097 -49.1179 -3.5947 2.1814 -1.0358

JOB |

Energies

Energy Value Units
SCF Done: -349.864498945 Eh
Zero-point correction 0.193257 Eh
Thermal correction to Energy 0.203953 Eh
Thermal correction to Enthalpy 0.204897 Eh
Thermal correction to Gibbs Free Energy 0.157637 Eh
Sum of electronic and zero-point Energies -349.671242 Eh
Sum of electronic and thermal Energies -349.660546 Eh
Sum of electronic and thermal Enthalpies -349.659602 Eh
Sum of electronic and thermal Free Energies -349.706862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 -1.5196 -0.8104 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8855 -56.3268 -49.2995 3.2621 -1.9822 -0.8712

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