GENERAL INFO

Title: 000284603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179798
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: -654.751147095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2938 -0.0104 -2.6068 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1685 -84.9400 -88.6936 10.9151 -7.6707 0.7572

JOB |

Energies

Energy Value Units
SCF Done: -654.751130057 Eh
Zero-point correction 0.267778 Eh
Thermal correction to Energy 0.284995 Eh
Thermal correction to Enthalpy 0.285939 Eh
Thermal correction to Gibbs Free Energy 0.220688 Eh
Sum of electronic and zero-point Energies -654.483352 Eh
Sum of electronic and thermal Energies -654.466135 Eh
Sum of electronic and thermal Enthalpies -654.465191 Eh
Sum of electronic and thermal Free Energies -654.530442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3298 -0.8979 -2.4431 2.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3813 -85.1613 -88.9551 7.6676 -10.7830 -0.1141

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