GENERAL INFO

Title: 000074708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -724.951426965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 -1.7990 -0.0005 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2071 -88.7736 -95.6140 6.0916 -0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -724.951422917 Eh
Zero-point correction 0.174283 Eh
Thermal correction to Energy 0.186014 Eh
Thermal correction to Enthalpy 0.186958 Eh
Thermal correction to Gibbs Free Energy 0.136644 Eh
Sum of electronic and zero-point Energies -724.777140 Eh
Sum of electronic and thermal Energies -724.765409 Eh
Sum of electronic and thermal Enthalpies -724.764464 Eh
Sum of electronic and thermal Free Energies -724.814779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8068 -1.7881 -0.0005 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9639 -88.8648 -95.6139 6.0093 -0.0008 -0.0013

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