GENERAL INFO

Title: 000233235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3
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: -689.270554037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7139 1.2725 0.3345 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3447 -91.7997 -89.6749 -0.0594 -3.1845 -3.6644

JOB |

Energies

Energy Value Units
SCF Done: -689.270575855 Eh
Zero-point correction 0.208432 Eh
Thermal correction to Energy 0.222596 Eh
Thermal correction to Enthalpy 0.223541 Eh
Thermal correction to Gibbs Free Energy 0.165967 Eh
Sum of electronic and zero-point Energies -689.062144 Eh
Sum of electronic and thermal Energies -689.047979 Eh
Sum of electronic and thermal Enthalpies -689.047035 Eh
Sum of electronic and thermal Free Energies -689.104609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6141 -1.4973 0.1460 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6253 -91.3297 -90.4248 -1.9249 1.1853 3.7571

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