GENERAL INFO

Title: 000216278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126735
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: -725.127957075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2378 2.1236 -1.1322 3.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2380 -83.9712 -86.2923 -1.4073 8.8346 -0.5058

JOB |

Energies

Energy Value Units
SCF Done: -725.127938278 Eh
Zero-point correction 0.187140 Eh
Thermal correction to Energy 0.200763 Eh
Thermal correction to Enthalpy 0.201707 Eh
Thermal correction to Gibbs Free Energy 0.146395 Eh
Sum of electronic and zero-point Energies -724.940798 Eh
Sum of electronic and thermal Energies -724.927175 Eh
Sum of electronic and thermal Enthalpies -724.926231 Eh
Sum of electronic and thermal Free Energies -724.981544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 -2.4871 -0.4554 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8478 -84.6296 -85.5282 -4.0783 -8.2846 -0.7899

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