GENERAL INFO

Title: 000243008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148050
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: -726.342207686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8601 -2.6791 -1.9649 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7455 -88.8204 -89.2208 -3.2521 -4.5866 2.0635

JOB |

Energies

Energy Value Units
SCF Done: -726.342136531 Eh
Zero-point correction 0.212202 Eh
Thermal correction to Energy 0.225260 Eh
Thermal correction to Enthalpy 0.226204 Eh
Thermal correction to Gibbs Free Energy 0.170168 Eh
Sum of electronic and zero-point Energies -726.129934 Eh
Sum of electronic and thermal Energies -726.116876 Eh
Sum of electronic and thermal Enthalpies -726.115932 Eh
Sum of electronic and thermal Free Energies -726.171968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8239 -2.9590 1.5776 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6616 -88.3667 -89.8168 3.4223 -3.5917 -1.9096

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