GENERAL INFO

Title: 000225849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.759186120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8579 -0.7136 -0.2935 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7783 -85.9894 -87.7045 -4.8461 5.0901 1.0006

JOB |

Energies

Energy Value Units
SCF Done: -654.759212570 Eh
Zero-point correction 0.268131 Eh
Thermal correction to Energy 0.285373 Eh
Thermal correction to Enthalpy 0.286317 Eh
Thermal correction to Gibbs Free Energy 0.220897 Eh
Sum of electronic and zero-point Energies -654.491082 Eh
Sum of electronic and thermal Energies -654.473839 Eh
Sum of electronic and thermal Enthalpies -654.472895 Eh
Sum of electronic and thermal Free Energies -654.538316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8792 0.6901 -0.2853 1.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2763 -85.8037 -88.0601 -0.9599 -6.5597 -0.6365

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