GENERAL INFO

Title: 000095403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60986
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: -464.279412031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3395 0.3778 0.7600 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9934 -64.4551 -60.9998 -1.8848 0.8961 0.7007

JOB |

Energies

Energy Value Units
SCF Done: -464.279411711 Eh
Zero-point correction 0.229209 Eh
Thermal correction to Energy 0.240488 Eh
Thermal correction to Enthalpy 0.241432 Eh
Thermal correction to Gibbs Free Energy 0.192213 Eh
Sum of electronic and zero-point Energies -464.050202 Eh
Sum of electronic and thermal Energies -464.038924 Eh
Sum of electronic and thermal Enthalpies -464.037980 Eh
Sum of electronic and thermal Free Energies -464.087199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3435 0.3775 0.7476 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8917 -64.4340 -60.9731 -1.9141 0.8557 0.7659

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