GENERAL INFO

Title: 000244731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149001
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: -840.513278453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5910 6.2176 -0.9925 6.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3384 -110.6836 -106.7367 -12.5037 1.1411 1.3656

JOB |

Energies

Energy Value Units
SCF Done: -840.513243096 Eh
Zero-point correction 0.226341 Eh
Thermal correction to Energy 0.242507 Eh
Thermal correction to Enthalpy 0.243451 Eh
Thermal correction to Gibbs Free Energy 0.180424 Eh
Sum of electronic and zero-point Energies -840.286902 Eh
Sum of electronic and thermal Energies -840.270736 Eh
Sum of electronic and thermal Enthalpies -840.269792 Eh
Sum of electronic and thermal Free Energies -840.332819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 -6.5884 -0.0646 6.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0128 -115.5416 -106.4578 -8.9320 -0.2423 -0.0554

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