GENERAL INFO

Title: 000225579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134501
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: -654.785261096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0006 -3.6938 3.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2423 -78.2469 -91.1407 0.0047 0.0026 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -654.785349798 Eh
Zero-point correction 0.278246 Eh
Thermal correction to Energy 0.290063 Eh
Thermal correction to Enthalpy 0.291007 Eh
Thermal correction to Gibbs Free Energy 0.242104 Eh
Sum of electronic and zero-point Energies -654.507104 Eh
Sum of electronic and thermal Energies -654.495287 Eh
Sum of electronic and thermal Enthalpies -654.494343 Eh
Sum of electronic and thermal Free Energies -654.543246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0020 3.6935 3.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2399 -78.2484 -91.2785 0.0027 -0.0028 -0.0037

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