GENERAL INFO

Title: 000096832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63958
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: -464.307435216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -0.7966 -1.2592 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7987 -59.3365 -68.1508 -1.4615 1.0993 -2.5288

JOB |

Energies

Energy Value Units
SCF Done: -464.307457191 Eh
Zero-point correction 0.226756 Eh
Thermal correction to Energy 0.239348 Eh
Thermal correction to Enthalpy 0.240292 Eh
Thermal correction to Gibbs Free Energy 0.188746 Eh
Sum of electronic and zero-point Energies -464.080701 Eh
Sum of electronic and thermal Energies -464.068109 Eh
Sum of electronic and thermal Enthalpies -464.067165 Eh
Sum of electronic and thermal Free Energies -464.118711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 -0.6135 -1.3551 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7352 -58.9226 -68.7798 -1.6282 0.9377 -1.3066

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