GENERAL INFO

Title: 000101223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80920
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: -726.134770165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9926 -5.9408 -0.2364 6.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6881 -91.5424 -94.6172 10.2849 0.3784 -0.0826

JOB |

Energies

Energy Value Units
SCF Done: -726.134758491 Eh
Zero-point correction 0.194943 Eh
Thermal correction to Energy 0.208010 Eh
Thermal correction to Enthalpy 0.208954 Eh
Thermal correction to Gibbs Free Energy 0.155766 Eh
Sum of electronic and zero-point Energies -725.939815 Eh
Sum of electronic and thermal Energies -725.926748 Eh
Sum of electronic and thermal Enthalpies -725.925804 Eh
Sum of electronic and thermal Free Energies -725.978993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8794 6.0012 0.0004 6.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8108 -92.2819 -94.6067 -9.8037 0.0146 0.0078

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