GENERAL INFO

Title: 000049757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.188585447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6970 2.5576 0.1601 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4061 -83.0723 -82.7664 -4.7622 0.3366 -0.1548

JOB |

Energies

Energy Value Units
SCF Done: -651.188582661 Eh
Zero-point correction 0.204703 Eh
Thermal correction to Energy 0.217155 Eh
Thermal correction to Enthalpy 0.218099 Eh
Thermal correction to Gibbs Free Energy 0.165274 Eh
Sum of electronic and zero-point Energies -650.983879 Eh
Sum of electronic and thermal Energies -650.971428 Eh
Sum of electronic and thermal Enthalpies -650.970484 Eh
Sum of electronic and thermal Free Energies -651.023308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -2.5817 -0.0301 3.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9380 -83.3958 -82.7815 4.6614 -0.2872 0.2773

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