GENERAL INFO

Title: 000140921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73761
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: -464.226855355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0011 -3.0108 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5104 -62.3191 -66.0124 -0.3897 -0.0002 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -464.226841554 Eh
Zero-point correction 0.225990 Eh
Thermal correction to Energy 0.237835 Eh
Thermal correction to Enthalpy 0.238779 Eh
Thermal correction to Gibbs Free Energy 0.189943 Eh
Sum of electronic and zero-point Energies -464.000851 Eh
Sum of electronic and thermal Energies -463.989007 Eh
Sum of electronic and thermal Enthalpies -463.988062 Eh
Sum of electronic and thermal Free Energies -464.036899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 3.0109 3.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5051 -62.3246 -66.0649 0.3465 0.0000 0.0000

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