GENERAL INFO

Title: 000013174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10232
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: -464.308182817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8699 -1.0206 1.2233 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4159 -64.6983 -64.0646 -3.2640 1.6295 3.2250

JOB |

Energies

Energy Value Units
SCF Done: -464.308163699 Eh
Zero-point correction 0.226555 Eh
Thermal correction to Energy 0.239574 Eh
Thermal correction to Enthalpy 0.240518 Eh
Thermal correction to Gibbs Free Energy 0.186196 Eh
Sum of electronic and zero-point Energies -464.081609 Eh
Sum of electronic and thermal Energies -464.068590 Eh
Sum of electronic and thermal Enthalpies -464.067645 Eh
Sum of electronic and thermal Free Energies -464.121968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8049 0.8351 -1.3961 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9866 -63.7558 -65.6492 2.0503 -2.1189 3.2684

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