GENERAL INFO

Title: 000061297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44913
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: -464.309552753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9177 -1.5735 -0.0086 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0095 -67.7733 -61.0702 -2.0911 0.0054 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -464.309552970 Eh
Zero-point correction 0.225527 Eh
Thermal correction to Energy 0.238609 Eh
Thermal correction to Enthalpy 0.239554 Eh
Thermal correction to Gibbs Free Energy 0.185873 Eh
Sum of electronic and zero-point Energies -464.084026 Eh
Sum of electronic and thermal Energies -464.070943 Eh
Sum of electronic and thermal Enthalpies -464.069999 Eh
Sum of electronic and thermal Free Energies -464.123680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8818 1.5941 0.0010 1.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8989 -67.7804 -61.0700 1.7565 -0.0106 -0.0165

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