GENERAL INFO

Title: 000274458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169871
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: -501.145678959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3355 -1.2328 -0.5372 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8243 -71.1776 -64.5932 2.2353 -0.6755 -2.9458

JOB |

Energies

Energy Value Units
SCF Done: -501.145654760 Eh
Zero-point correction 0.211247 Eh
Thermal correction to Energy 0.223352 Eh
Thermal correction to Enthalpy 0.224297 Eh
Thermal correction to Gibbs Free Energy 0.171555 Eh
Sum of electronic and zero-point Energies -500.934408 Eh
Sum of electronic and thermal Energies -500.922302 Eh
Sum of electronic and thermal Enthalpies -500.921358 Eh
Sum of electronic and thermal Free Energies -500.974100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3461 0.4461 -1.2658 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8769 -64.8173 -71.0240 1.8386 -0.8877 3.1898

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