GENERAL INFO

Title: 000223004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.424853311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 -0.0413 -0.0490 0.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6246 -88.0360 -93.1293 -6.3431 -1.7022 -2.9507

JOB |

Energies

Energy Value Units
SCF Done: -764.424875147 Eh
Zero-point correction 0.214782 Eh
Thermal correction to Energy 0.230054 Eh
Thermal correction to Enthalpy 0.230998 Eh
Thermal correction to Gibbs Free Energy 0.169983 Eh
Sum of electronic and zero-point Energies -764.210093 Eh
Sum of electronic and thermal Energies -764.194821 Eh
Sum of electronic and thermal Enthalpies -764.193877 Eh
Sum of electronic and thermal Free Energies -764.254893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -0.0396 0.0485 0.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9165 -90.3105 -92.5487 5.2760 -1.5543 3.0961

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