GENERAL INFO

Title: 000227351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.924934467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5529 -0.6636 1.6480 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6276 -52.0042 -59.9837 -2.0407 6.0207 1.7728

JOB |

Energies

Energy Value Units
SCF Done: -387.924934748 Eh
Zero-point correction 0.203083 Eh
Thermal correction to Energy 0.212829 Eh
Thermal correction to Enthalpy 0.213774 Eh
Thermal correction to Gibbs Free Energy 0.167636 Eh
Sum of electronic and zero-point Energies -387.721851 Eh
Sum of electronic and thermal Energies -387.712105 Eh
Sum of electronic and thermal Enthalpies -387.711161 Eh
Sum of electronic and thermal Free Energies -387.757298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 -0.7618 -1.6040 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5702 -52.1470 -59.7200 2.2821 5.7895 -2.1357

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