GENERAL INFO

Title: 000296831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189430
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: -726.127227746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 1.1849 -0.7310 1.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0232 -98.3998 -90.4218 -11.4891 4.3330 -0.4676

JOB |

Energies

Energy Value Units
SCF Done: -726.127237757 Eh
Zero-point correction 0.194302 Eh
Thermal correction to Energy 0.207819 Eh
Thermal correction to Enthalpy 0.208763 Eh
Thermal correction to Gibbs Free Energy 0.152565 Eh
Sum of electronic and zero-point Energies -725.932935 Eh
Sum of electronic and thermal Energies -725.919419 Eh
Sum of electronic and thermal Enthalpies -725.918475 Eh
Sum of electronic and thermal Free Energies -725.974673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 -1.3898 -0.0542 1.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7285 -95.3357 -93.5379 11.9988 2.6566 -4.1582

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