GENERAL INFO

Title: 000263533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162365
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: -726.313412633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1794 0.4583 0.2954 2.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5908 -107.8945 -93.3265 3.8292 0.2030 -13.0310

JOB |

Energies

Energy Value Units
SCF Done: -726.313385177 Eh
Zero-point correction 0.205997 Eh
Thermal correction to Energy 0.221226 Eh
Thermal correction to Enthalpy 0.222170 Eh
Thermal correction to Gibbs Free Energy 0.163050 Eh
Sum of electronic and zero-point Energies -726.107388 Eh
Sum of electronic and thermal Energies -726.092159 Eh
Sum of electronic and thermal Enthalpies -726.091215 Eh
Sum of electronic and thermal Free Energies -726.150335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1024 -0.7899 -0.0456 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8535 -115.4067 -85.8533 -3.4296 1.4156 -2.0706

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