GENERAL INFO

Title: 000008145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2
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: -426.188773395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.2272 -0.0053 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0636 -59.4607 -56.9866 0.0001 -0.0367 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -426.188773414 Eh
Zero-point correction 0.221338 Eh
Thermal correction to Energy 0.233699 Eh
Thermal correction to Enthalpy 0.234643 Eh
Thermal correction to Gibbs Free Energy 0.181665 Eh
Sum of electronic and zero-point Energies -425.967435 Eh
Sum of electronic and thermal Energies -425.955074 Eh
Sum of electronic and thermal Enthalpies -425.954130 Eh
Sum of electronic and thermal Free Energies -426.007109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.2272 0.0050 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0636 -59.6987 -56.9867 -0.0010 0.0280 -0.0024

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