GENERAL INFO

Title: 000137943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70603
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: -426.199648660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.9832 0.0110 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5588 -57.8265 -56.7522 0.0019 0.0070 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -426.199648665 Eh
Zero-point correction 0.221119 Eh
Thermal correction to Energy 0.233461 Eh
Thermal correction to Enthalpy 0.234405 Eh
Thermal correction to Gibbs Free Energy 0.181367 Eh
Sum of electronic and zero-point Energies -425.978529 Eh
Sum of electronic and thermal Energies -425.966188 Eh
Sum of electronic and thermal Enthalpies -425.965244 Eh
Sum of electronic and thermal Free Energies -426.018282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.9832 0.0004 2.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5588 -57.9752 -56.7522 0.0015 -0.0070 0.0007

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