GENERAL INFO

Title: 000176722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105483
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: -464.285132671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4219 -2.9245 1.5513 3.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3557 -63.4953 -63.6019 -6.6117 0.9163 -0.4812

JOB |

Energies

Energy Value Units
SCF Done: -464.285122764 Eh
Zero-point correction 0.226288 Eh
Thermal correction to Energy 0.239067 Eh
Thermal correction to Enthalpy 0.240011 Eh
Thermal correction to Gibbs Free Energy 0.186003 Eh
Sum of electronic and zero-point Energies -464.058834 Eh
Sum of electronic and thermal Energies -464.046056 Eh
Sum of electronic and thermal Enthalpies -464.045112 Eh
Sum of electronic and thermal Free Energies -464.099120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3412 3.1570 -1.1020 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9392 -63.8143 -63.7881 6.8038 0.0587 -0.4102

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