GENERAL INFO

Title: 000253575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.143021937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8300 0.0000 0.3246 5.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9968 -97.1676 -88.3391 -0.0004 -2.1058 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -726.143018136 Eh
Zero-point correction 0.198225 Eh
Thermal correction to Energy 0.209603 Eh
Thermal correction to Enthalpy 0.210547 Eh
Thermal correction to Gibbs Free Energy 0.160527 Eh
Sum of electronic and zero-point Energies -725.944793 Eh
Sum of electronic and thermal Energies -725.933415 Eh
Sum of electronic and thermal Enthalpies -725.932471 Eh
Sum of electronic and thermal Free Energies -725.982492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8341 0.0000 -0.2398 5.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3130 -97.1677 -88.4005 -0.0001 2.4513 0.0002

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