GENERAL INFO

Title: 000086758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 3
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: -653.612438417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1411 3.3752 0.2622 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0752 -89.8424 -85.8033 4.4166 2.9150 1.2906

JOB |

Energies

Energy Value Units
SCF Done: -653.612426419 Eh
Zero-point correction 0.249594 Eh
Thermal correction to Energy 0.263716 Eh
Thermal correction to Enthalpy 0.264660 Eh
Thermal correction to Gibbs Free Energy 0.209546 Eh
Sum of electronic and zero-point Energies -653.362833 Eh
Sum of electronic and thermal Energies -653.348711 Eh
Sum of electronic and thermal Enthalpies -653.347767 Eh
Sum of electronic and thermal Free Energies -653.402880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0708 -3.4121 -0.3387 4.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9692 -90.4272 -85.8525 -4.3879 -2.8363 1.1463

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