GENERAL INFO

Title: 000125796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -802.452605408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5057 -3.0003 -0.8348 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7551 -93.0083 -105.0518 2.7587 5.2741 2.6608

JOB |

Energies

Energy Value Units
SCF Done: -802.452600472 Eh
Zero-point correction 0.220525 Eh
Thermal correction to Energy 0.235712 Eh
Thermal correction to Enthalpy 0.236657 Eh
Thermal correction to Gibbs Free Energy 0.176474 Eh
Sum of electronic and zero-point Energies -802.232076 Eh
Sum of electronic and thermal Energies -802.216888 Eh
Sum of electronic and thermal Enthalpies -802.215944 Eh
Sum of electronic and thermal Free Energies -802.276127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5379 3.0985 -0.0078 3.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3799 -92.4265 -105.2385 -3.5237 -5.5065 -0.9122

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