GENERAL INFO

Title: 000065123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38647
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: -724.920050295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3707 -4.3122 1.7500 4.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2603 -94.2960 -94.3388 -5.3952 0.1067 3.0275

JOB |

Energies

Energy Value Units
SCF Done: -724.920023742 Eh
Zero-point correction 0.173337 Eh
Thermal correction to Energy 0.185123 Eh
Thermal correction to Enthalpy 0.186067 Eh
Thermal correction to Gibbs Free Energy 0.134846 Eh
Sum of electronic and zero-point Energies -724.746687 Eh
Sum of electronic and thermal Energies -724.734901 Eh
Sum of electronic and thermal Enthalpies -724.733957 Eh
Sum of electronic and thermal Free Energies -724.785178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2165 -4.1285 2.1689 4.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9569 -94.1254 -95.2022 -4.6799 0.2324 3.3309

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