GENERAL INFO

Title: 000007754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4121
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: -349.893403166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2372 -2.0848 2.0327 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0328 -52.6891 -52.1646 -3.3671 3.7396 2.5128

JOB |

Energies

Energy Value Units
SCF Done: -349.893401188 Eh
Zero-point correction 0.193510 Eh
Thermal correction to Energy 0.204218 Eh
Thermal correction to Enthalpy 0.205162 Eh
Thermal correction to Gibbs Free Energy 0.156899 Eh
Sum of electronic and zero-point Energies -349.699891 Eh
Sum of electronic and thermal Energies -349.689183 Eh
Sum of electronic and thermal Enthalpies -349.688239 Eh
Sum of electronic and thermal Free Energies -349.736502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3478 2.1407 1.9574 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6092 -53.0578 -52.3853 -3.4637 -3.6034 -2.7972

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