GENERAL INFO

Title: 000089187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58238
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: -653.562697219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6133 -1.3870 -0.8003 3.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3878 -75.8575 -83.8024 10.0076 9.3995 -1.2588

JOB |

Energies

Energy Value Units
SCF Done: -653.562685721 Eh
Zero-point correction 0.247988 Eh
Thermal correction to Energy 0.263515 Eh
Thermal correction to Enthalpy 0.264459 Eh
Thermal correction to Gibbs Free Energy 0.204616 Eh
Sum of electronic and zero-point Energies -653.314698 Eh
Sum of electronic and thermal Energies -653.299171 Eh
Sum of electronic and thermal Enthalpies -653.298227 Eh
Sum of electronic and thermal Free Energies -653.358070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6448 -1.3401 0.7778 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9404 -75.4316 -85.2409 -9.0977 10.2869 0.9788

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