GENERAL INFO

Title: 000159148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96604
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: -464.308889638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 0.6713 1.3711 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4906 -58.1154 -68.3539 -0.0534 -0.0435 -2.3618

JOB |

Energies

Energy Value Units
SCF Done: -464.308894383 Eh
Zero-point correction 0.227380 Eh
Thermal correction to Energy 0.240181 Eh
Thermal correction to Enthalpy 0.241125 Eh
Thermal correction to Gibbs Free Energy 0.187010 Eh
Sum of electronic and zero-point Energies -464.081514 Eh
Sum of electronic and thermal Energies -464.068713 Eh
Sum of electronic and thermal Enthalpies -464.067769 Eh
Sum of electronic and thermal Free Energies -464.121885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 -0.6123 -1.3984 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4910 -57.9629 -68.5656 0.0427 0.0447 -1.9581

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