GENERAL INFO

Title: 000267691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.115917263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1029 -0.8033 -0.0940 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5978 -59.3346 -55.6185 -1.6899 -1.8221 -1.6591

JOB |

Energies

Energy Value Units
SCF Done: -389.115889714 Eh
Zero-point correction 0.221885 Eh
Thermal correction to Energy 0.233586 Eh
Thermal correction to Enthalpy 0.234530 Eh
Thermal correction to Gibbs Free Energy 0.184357 Eh
Sum of electronic and zero-point Energies -388.894005 Eh
Sum of electronic and thermal Energies -388.882304 Eh
Sum of electronic and thermal Enthalpies -388.881360 Eh
Sum of electronic and thermal Free Energies -388.931532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 0.7785 -0.1516 1.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6043 -58.9142 -55.8979 -1.5106 1.9504 1.9201

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