GENERAL INFO

Title: 000068872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43062
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: -726.050455165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2120 4.2500 0.1369 4.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2804 -96.6175 -94.6181 -23.8685 -0.5277 0.1220

JOB |

Energies

Energy Value Units
SCF Done: -726.050438922 Eh
Zero-point correction 0.191520 Eh
Thermal correction to Energy 0.205857 Eh
Thermal correction to Enthalpy 0.206801 Eh
Thermal correction to Gibbs Free Energy 0.149982 Eh
Sum of electronic and zero-point Energies -725.858919 Eh
Sum of electronic and thermal Energies -725.844582 Eh
Sum of electronic and thermal Enthalpies -725.843638 Eh
Sum of electronic and thermal Free Energies -725.900457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1228 4.2974 -0.0017 4.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1176 -97.7141 -94.6285 -23.4072 0.0250 0.0157

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