GENERAL INFO

Title: 000022737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16512
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: -464.280256688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0315 0.6960 0.1600 1.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5009 -65.2068 -63.4714 -2.4652 -0.9993 3.3588

JOB |

Energies

Energy Value Units
SCF Done: -464.280161479 Eh
Zero-point correction 0.227423 Eh
Thermal correction to Energy 0.239412 Eh
Thermal correction to Enthalpy 0.240356 Eh
Thermal correction to Gibbs Free Energy 0.189254 Eh
Sum of electronic and zero-point Energies -464.052738 Eh
Sum of electronic and thermal Energies -464.040749 Eh
Sum of electronic and thermal Enthalpies -464.039805 Eh
Sum of electronic and thermal Free Energies -464.090908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 -0.7227 0.0519 1.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4843 -64.1236 -64.5169 -2.6906 0.5949 -3.4822

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