GENERAL INFO

Title: 000279793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175145
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: -764.331609006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3182 -1.4892 2.1647 2.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3968 -78.8374 -93.6450 5.6450 -5.2768 2.8992

JOB |

Energies

Energy Value Units
SCF Done: -764.331647587 Eh
Zero-point correction 0.211058 Eh
Thermal correction to Energy 0.227481 Eh
Thermal correction to Enthalpy 0.228426 Eh
Thermal correction to Gibbs Free Energy 0.166227 Eh
Sum of electronic and zero-point Energies -764.120590 Eh
Sum of electronic and thermal Energies -764.104166 Eh
Sum of electronic and thermal Enthalpies -764.103222 Eh
Sum of electronic and thermal Free Energies -764.165421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 1.7846 2.0032 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4549 -79.9254 -93.5948 5.8642 3.9545 -5.1386

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