GENERAL INFO

Title: 000228902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141987
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: -654.761795320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4831 3.4976 -1.5871 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7683 -91.2652 -86.0189 4.0220 -3.9976 2.7594

JOB |

Energies

Energy Value Units
SCF Done: -654.761800150 Eh
Zero-point correction 0.273393 Eh
Thermal correction to Energy 0.288048 Eh
Thermal correction to Enthalpy 0.288992 Eh
Thermal correction to Gibbs Free Energy 0.231012 Eh
Sum of electronic and zero-point Energies -654.488407 Eh
Sum of electronic and thermal Energies -654.473752 Eh
Sum of electronic and thermal Enthalpies -654.472808 Eh
Sum of electronic and thermal Free Energies -654.530788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3095 3.4644 -1.6987 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2052 -92.0889 -86.4582 3.1439 -3.3283 3.3036

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