GENERAL INFO

Title: 000077050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48308
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: -464.265269912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 0.3903 0.3892 1.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4896 -67.1993 -61.0612 4.0736 2.3850 1.9967

JOB |

Energies

Energy Value Units
SCF Done: -464.265257824 Eh
Zero-point correction 0.228971 Eh
Thermal correction to Energy 0.240719 Eh
Thermal correction to Enthalpy 0.241663 Eh
Thermal correction to Gibbs Free Energy 0.189327 Eh
Sum of electronic and zero-point Energies -464.036287 Eh
Sum of electronic and thermal Energies -464.024539 Eh
Sum of electronic and thermal Enthalpies -464.023595 Eh
Sum of electronic and thermal Free Energies -464.075931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0622 0.4012 0.3577 1.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2246 -67.0412 -61.3784 4.0734 2.1017 2.2956

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