GENERAL INFO

Title: 000078762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51871
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: -464.287161524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0982 4.7802 0.2209 4.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6917 -68.1416 -59.3617 4.7333 2.3242 1.6724

JOB |

Energies

Energy Value Units
SCF Done: -464.287139080 Eh
Zero-point correction 0.224448 Eh
Thermal correction to Energy 0.236897 Eh
Thermal correction to Enthalpy 0.237841 Eh
Thermal correction to Gibbs Free Energy 0.185534 Eh
Sum of electronic and zero-point Energies -464.062691 Eh
Sum of electronic and thermal Energies -464.050242 Eh
Sum of electronic and thermal Enthalpies -464.049298 Eh
Sum of electronic and thermal Free Energies -464.101605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 -4.6950 -0.9285 4.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6472 -67.1340 -60.6831 5.3112 -1.0809 -3.8578

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