GENERAL INFO

Title: 000179973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.076657770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5208 0.7177 1.8345 4.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6549 -83.1693 -83.9456 -1.0295 7.4040 5.2683

JOB |

Energies

Energy Value Units
SCF Done: -688.076656865 Eh
Zero-point correction 0.189055 Eh
Thermal correction to Energy 0.201716 Eh
Thermal correction to Enthalpy 0.202660 Eh
Thermal correction to Gibbs Free Energy 0.150198 Eh
Sum of electronic and zero-point Energies -687.887601 Eh
Sum of electronic and thermal Energies -687.874941 Eh
Sum of electronic and thermal Enthalpies -687.873997 Eh
Sum of electronic and thermal Free Energies -687.926459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5951 1.4381 -1.1315 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0967 -78.8313 -88.7256 -3.1390 6.9841 -2.3349

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