GENERAL INFO

Title: 000090847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -425.971194590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 -1.8978 1.2585 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9985 -59.9137 -61.4266 -9.7907 4.4197 1.0167

JOB |

Energies

Energy Value Units
SCF Done: -425.971195560 Eh
Zero-point correction 0.207363 Eh
Thermal correction to Energy 0.217747 Eh
Thermal correction to Enthalpy 0.218691 Eh
Thermal correction to Gibbs Free Energy 0.170728 Eh
Sum of electronic and zero-point Energies -425.763832 Eh
Sum of electronic and thermal Energies -425.753449 Eh
Sum of electronic and thermal Enthalpies -425.752505 Eh
Sum of electronic and thermal Free Energies -425.800468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6082 1.8990 1.2784 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7761 -59.8244 -61.5920 -9.6817 -4.5401 -1.1534

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