GENERAL INFO

Title: 000158607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.298376521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5797 -3.4943 -1.3695 4.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1330 -86.1905 -91.2879 1.8777 -12.9805 -4.7732

JOB |

Energies

Energy Value Units
SCF Done: -726.298373659 Eh
Zero-point correction 0.207645 Eh
Thermal correction to Energy 0.222551 Eh
Thermal correction to Enthalpy 0.223495 Eh
Thermal correction to Gibbs Free Energy 0.163933 Eh
Sum of electronic and zero-point Energies -726.090728 Eh
Sum of electronic and thermal Energies -726.075823 Eh
Sum of electronic and thermal Enthalpies -726.074879 Eh
Sum of electronic and thermal Free Energies -726.134440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 1.7878 3.2619 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0452 -83.8853 -93.4608 -10.1914 9.5684 0.5296

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