GENERAL INFO

Title: 000279510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175362
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: -726.292822063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2647 2.2221 -2.0954 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3522 -71.6974 -92.7786 8.7714 -9.5515 0.5149

JOB |

Energies

Energy Value Units
SCF Done: -726.292793967 Eh
Zero-point correction 0.208332 Eh
Thermal correction to Energy 0.222870 Eh
Thermal correction to Enthalpy 0.223814 Eh
Thermal correction to Gibbs Free Energy 0.165100 Eh
Sum of electronic and zero-point Energies -726.084462 Eh
Sum of electronic and thermal Energies -726.069924 Eh
Sum of electronic and thermal Enthalpies -726.068980 Eh
Sum of electronic and thermal Free Energies -726.127694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2485 2.3358 -1.9783 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2639 -71.7661 -92.3128 9.1768 -9.6013 1.1279

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