GENERAL INFO

Title: 000264316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163134
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: -689.253023322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0651 3.3808 0.8533 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2413 -86.8752 -89.5956 -18.5972 -1.4384 -0.1935

JOB |

Energies

Energy Value Units
SCF Done: -689.252994562 Eh
Zero-point correction 0.212105 Eh
Thermal correction to Energy 0.225464 Eh
Thermal correction to Enthalpy 0.226408 Eh
Thermal correction to Gibbs Free Energy 0.172227 Eh
Sum of electronic and zero-point Energies -689.040890 Eh
Sum of electronic and thermal Energies -689.027531 Eh
Sum of electronic and thermal Enthalpies -689.026587 Eh
Sum of electronic and thermal Free Energies -689.080767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0100 -3.4557 0.7427 4.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6956 -87.5772 -89.5859 -18.5296 0.7331 0.3824

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