GENERAL INFO

Title: 000241888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.344068327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4346 2.4760 1.8607 3.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7989 -91.3953 -89.0319 -10.9455 -8.2164 -7.0444

JOB |

Energies

Energy Value Units
SCF Done: -726.344091387 Eh
Zero-point correction 0.207850 Eh
Thermal correction to Energy 0.223019 Eh
Thermal correction to Enthalpy 0.223963 Eh
Thermal correction to Gibbs Free Energy 0.163078 Eh
Sum of electronic and zero-point Energies -726.136242 Eh
Sum of electronic and thermal Energies -726.121073 Eh
Sum of electronic and thermal Enthalpies -726.120129 Eh
Sum of electronic and thermal Free Energies -726.181014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7271 2.8406 0.1260 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4507 -94.7982 -83.1428 -16.9852 0.1912 -1.2162

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