GENERAL INFO

Title: 000274459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169870
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: -501.126641704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 0.6198 -1.4363 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9219 -69.9828 -66.2435 2.7412 -2.4959 -1.7468

JOB |

Energies

Energy Value Units
SCF Done: -501.126666438 Eh
Zero-point correction 0.216108 Eh
Thermal correction to Energy 0.225382 Eh
Thermal correction to Enthalpy 0.226326 Eh
Thermal correction to Gibbs Free Energy 0.180895 Eh
Sum of electronic and zero-point Energies -500.910559 Eh
Sum of electronic and thermal Energies -500.901285 Eh
Sum of electronic and thermal Enthalpies -500.900341 Eh
Sum of electronic and thermal Free Energies -500.945771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6179 0.7177 1.3804 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8303 -69.7444 -66.3214 -2.7690 -2.2593 2.0497

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