GENERAL INFO

Title: 000076613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48655
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: -726.365271313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2432 -0.2855 0.0388 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5491 -96.8880 -88.3722 -7.9709 0.1840 -0.1305

JOB |

Energies

Energy Value Units
SCF Done: -726.365271347 Eh
Zero-point correction 0.208403 Eh
Thermal correction to Energy 0.222368 Eh
Thermal correction to Enthalpy 0.223312 Eh
Thermal correction to Gibbs Free Energy 0.166193 Eh
Sum of electronic and zero-point Energies -726.156868 Eh
Sum of electronic and thermal Energies -726.142903 Eh
Sum of electronic and thermal Enthalpies -726.141959 Eh
Sum of electronic and thermal Free Energies -726.199079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2423 -0.2961 0.0384 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1104 -96.9357 -88.3732 -7.8198 0.1466 -0.1582

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