GENERAL INFO

Title: 000067328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41349
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: -464.302455058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 1.7378 -0.0023 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6388 -68.3986 -60.8783 -1.8534 -0.0262 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -464.302454439 Eh
Zero-point correction 0.226939 Eh
Thermal correction to Energy 0.240079 Eh
Thermal correction to Enthalpy 0.241023 Eh
Thermal correction to Gibbs Free Energy 0.185152 Eh
Sum of electronic and zero-point Energies -464.075516 Eh
Sum of electronic and thermal Energies -464.062376 Eh
Sum of electronic and thermal Enthalpies -464.061432 Eh
Sum of electronic and thermal Free Energies -464.117302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7915 -1.7393 0.0003 1.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6365 -68.4364 -60.8783 1.8380 0.0242 0.0207

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