GENERAL INFO

Title: 000155663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -464.283461593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 -0.3301 -3.3839 3.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9373 -66.5897 -59.0483 4.5755 2.5187 -2.1579

JOB |

Energies

Energy Value Units
SCF Done: -464.283500268 Eh
Zero-point correction 0.225741 Eh
Thermal correction to Energy 0.238826 Eh
Thermal correction to Enthalpy 0.239770 Eh
Thermal correction to Gibbs Free Energy 0.186396 Eh
Sum of electronic and zero-point Energies -464.057760 Eh
Sum of electronic and thermal Energies -464.044674 Eh
Sum of electronic and thermal Enthalpies -464.043730 Eh
Sum of electronic and thermal Free Energies -464.097104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0355 0.4726 3.3503 3.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0546 -65.2199 -60.6006 -3.8841 3.4956 3.3987

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