GENERAL INFO

Title: 000233205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.084237922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6584 -1.2199 -0.1397 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7201 -61.9081 -62.4219 -6.1445 1.7400 0.7218

JOB |

Energies

Energy Value Units
SCF Done: -501.084218570 Eh
Zero-point correction 0.206222 Eh
Thermal correction to Energy 0.220148 Eh
Thermal correction to Enthalpy 0.221093 Eh
Thermal correction to Gibbs Free Energy 0.165512 Eh
Sum of electronic and zero-point Energies -500.877997 Eh
Sum of electronic and thermal Energies -500.864070 Eh
Sum of electronic and thermal Enthalpies -500.863126 Eh
Sum of electronic and thermal Free Energies -500.918706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6352 -1.2047 0.3636 2.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5740 -62.6077 -62.1752 6.6956 0.4613 -0.7094

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