GENERAL INFO

Title: 000143416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77959
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: -464.235509516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 -0.5635 1.3574 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9984 -59.9776 -65.6450 -1.1957 3.8029 -0.2430

JOB |

Energies

Energy Value Units
SCF Done: -464.235488066 Eh
Zero-point correction 0.225697 Eh
Thermal correction to Energy 0.238637 Eh
Thermal correction to Enthalpy 0.239581 Eh
Thermal correction to Gibbs Free Energy 0.185706 Eh
Sum of electronic and zero-point Energies -464.009792 Eh
Sum of electronic and thermal Energies -463.996851 Eh
Sum of electronic and thermal Enthalpies -463.995907 Eh
Sum of electronic and thermal Free Energies -464.049783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4837 0.3900 1.4306 2.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4464 -60.1174 -64.9833 -0.4443 -4.3699 0.1578

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