GENERAL INFO

Title: 000037881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25243
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: -726.127486593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6766 0.7476 2.0313 2.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3698 -91.1507 -91.7430 -3.5572 -1.0253 2.0666

JOB |

Energies

Energy Value Units
SCF Done: -726.127485704 Eh
Zero-point correction 0.194606 Eh
Thermal correction to Energy 0.208044 Eh
Thermal correction to Enthalpy 0.208988 Eh
Thermal correction to Gibbs Free Energy 0.154055 Eh
Sum of electronic and zero-point Energies -725.932880 Eh
Sum of electronic and thermal Energies -725.919442 Eh
Sum of electronic and thermal Enthalpies -725.918498 Eh
Sum of electronic and thermal Free Energies -725.973431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 1.9853 0.9864 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7919 -89.7486 -93.8669 -1.6051 0.8926 -0.0695

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