GENERAL INFO

Title: 000228083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2
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: -464.307229349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6946 -0.5772 1.2206 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6935 -59.0884 -67.8799 0.8373 2.4686 2.6509

JOB |

Energies

Energy Value Units
SCF Done: -464.307253014 Eh
Zero-point correction 0.226478 Eh
Thermal correction to Energy 0.239059 Eh
Thermal correction to Enthalpy 0.240003 Eh
Thermal correction to Gibbs Free Energy 0.188600 Eh
Sum of electronic and zero-point Energies -464.080775 Eh
Sum of electronic and thermal Energies -464.068194 Eh
Sum of electronic and thermal Enthalpies -464.067250 Eh
Sum of electronic and thermal Free Energies -464.118653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6149 0.4881 -1.2996 1.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3251 -58.9120 -68.5459 -1.1985 -2.0381 2.0245

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