GENERAL INFO

Title: 000099844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -801.223726027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5681 -1.3741 1.4358 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0591 -95.8602 -101.7540 18.5874 -7.6172 3.0773

JOB |

Energies

Energy Value Units
SCF Done: -801.223701337 Eh
Zero-point correction 0.196731 Eh
Thermal correction to Energy 0.211992 Eh
Thermal correction to Enthalpy 0.212936 Eh
Thermal correction to Gibbs Free Energy 0.153244 Eh
Sum of electronic and zero-point Energies -801.026970 Eh
Sum of electronic and thermal Energies -801.011710 Eh
Sum of electronic and thermal Enthalpies -801.010765 Eh
Sum of electronic and thermal Free Energies -801.070457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 -1.6943 1.2599 4.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6424 -95.2282 -100.5730 20.7038 -5.0523 3.2455

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