GENERAL INFO

Title: 000240055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152761
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: -726.089864082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1859 -0.4112 4.1410 4.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0312 -96.7889 -84.9736 6.6568 -3.1916 -2.8442

JOB |

Energies

Energy Value Units
SCF Done: -726.089870658 Eh
Zero-point correction 0.193728 Eh
Thermal correction to Energy 0.207354 Eh
Thermal correction to Enthalpy 0.208298 Eh
Thermal correction to Gibbs Free Energy 0.150705 Eh
Sum of electronic and zero-point Energies -725.896143 Eh
Sum of electronic and thermal Energies -725.882517 Eh
Sum of electronic and thermal Enthalpies -725.881573 Eh
Sum of electronic and thermal Free Energies -725.939166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 4.1184 -0.0227 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1692 -83.1855 -98.2906 -6.7570 0.0795 0.1794

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