GENERAL INFO

Title: 000235116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O4
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: -725.141672933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 -1.2166 -0.8256 3.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4166 -87.6524 -87.7502 2.9906 1.2436 1.0975

JOB |

Energies

Energy Value Units
SCF Done: -725.141631906 Eh
Zero-point correction 0.187034 Eh
Thermal correction to Energy 0.199652 Eh
Thermal correction to Enthalpy 0.200596 Eh
Thermal correction to Gibbs Free Energy 0.146802 Eh
Sum of electronic and zero-point Energies -724.954598 Eh
Sum of electronic and thermal Energies -724.941980 Eh
Sum of electronic and thermal Enthalpies -724.941036 Eh
Sum of electronic and thermal Free Energies -724.994830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7557 -1.4657 0.2025 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1817 -86.6643 -88.6902 -3.1141 -0.6351 -0.0723

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