GENERAL INFO

Title: 000239237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154109
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: -389.142301874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4801 -0.0261 1.0109 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6511 -58.2505 -57.7745 0.0174 1.3677 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -389.142302988 Eh
Zero-point correction 0.224373 Eh
Thermal correction to Energy 0.234082 Eh
Thermal correction to Enthalpy 0.235026 Eh
Thermal correction to Gibbs Free Energy 0.190348 Eh
Sum of electronic and zero-point Energies -388.917930 Eh
Sum of electronic and thermal Energies -388.908221 Eh
Sum of electronic and thermal Enthalpies -388.907277 Eh
Sum of electronic and thermal Free Energies -388.951955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4821 0.0009 -1.0082 1.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8051 -58.2509 -57.7598 -0.0023 1.4212 0.0006

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