GENERAL INFO

Title: 000175550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107084
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: -801.234824163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8093 -4.0962 0.8276 6.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5852 -87.5053 -98.9715 -5.5545 2.8803 2.6140

JOB |

Energies

Energy Value Units
SCF Done: -801.234842060 Eh
Zero-point correction 0.198661 Eh
Thermal correction to Energy 0.212158 Eh
Thermal correction to Enthalpy 0.213103 Eh
Thermal correction to Gibbs Free Energy 0.158513 Eh
Sum of electronic and zero-point Energies -801.036181 Eh
Sum of electronic and thermal Energies -801.022684 Eh
Sum of electronic and thermal Enthalpies -801.021739 Eh
Sum of electronic and thermal Free Energies -801.076329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0995 -3.6523 1.1191 6.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2722 -85.6924 -99.5262 -4.2946 3.8898 2.0410

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