GENERAL INFO

Title: 000233457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138721
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: -501.126918859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2901 1.5966 -2.7428 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5403 -64.6562 -66.3635 -2.7763 -0.1354 1.7923

JOB |

Energies

Energy Value Units
SCF Done: -501.126921970 Eh
Zero-point correction 0.216512 Eh
Thermal correction to Energy 0.225630 Eh
Thermal correction to Enthalpy 0.226574 Eh
Thermal correction to Gibbs Free Energy 0.182625 Eh
Sum of electronic and zero-point Energies -500.910410 Eh
Sum of electronic and thermal Energies -500.901292 Eh
Sum of electronic and thermal Enthalpies -500.900348 Eh
Sum of electronic and thermal Free Energies -500.944296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2834 1.6315 -2.7254 3.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6226 -64.6716 -66.3230 -2.7193 -0.2259 1.8070

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