GENERAL INFO

Title: 000008572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 3
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: -726.122155260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5921 2.8059 5.0088 5.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8553 -94.6055 -84.9674 0.9014 7.6651 0.9509

JOB |

Energies

Energy Value Units
SCF Done: -726.122141666 Eh
Zero-point correction 0.194203 Eh
Thermal correction to Energy 0.207749 Eh
Thermal correction to Enthalpy 0.208693 Eh
Thermal correction to Gibbs Free Energy 0.153515 Eh
Sum of electronic and zero-point Energies -725.927938 Eh
Sum of electronic and thermal Energies -725.914392 Eh
Sum of electronic and thermal Enthalpies -725.913448 Eh
Sum of electronic and thermal Free Energies -725.968626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3597 -5.7777 0.5112 5.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7564 -86.5922 -92.1968 6.6736 -3.8150 -4.8749

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