GENERAL INFO

Title: 000269863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O4
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: -840.542438503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1456 -5.9481 -0.5155 6.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3575 -103.8527 -107.7411 12.3002 -8.0796 -8.2387

JOB |

Energies

Energy Value Units
SCF Done: -840.542438335 Eh
Zero-point correction 0.224325 Eh
Thermal correction to Energy 0.241268 Eh
Thermal correction to Enthalpy 0.242213 Eh
Thermal correction to Gibbs Free Energy 0.178040 Eh
Sum of electronic and zero-point Energies -840.318113 Eh
Sum of electronic and thermal Energies -840.301170 Eh
Sum of electronic and thermal Enthalpies -840.300226 Eh
Sum of electronic and thermal Free Energies -840.364398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7922 6.2575 -0.6838 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8206 -104.2630 -110.2370 9.6244 5.6991 4.1782

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