GENERAL INFO

Title: 000135428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -650.003683975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7814 -1.1769 -0.2051 5.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7119 -78.0810 -83.7088 5.6350 0.8861 1.0197

JOB |

Energies

Energy Value Units
SCF Done: -650.003678785 Eh
Zero-point correction 0.181040 Eh
Thermal correction to Energy 0.194405 Eh
Thermal correction to Enthalpy 0.195349 Eh
Thermal correction to Gibbs Free Energy 0.139006 Eh
Sum of electronic and zero-point Energies -649.822639 Eh
Sum of electronic and thermal Energies -649.809274 Eh
Sum of electronic and thermal Enthalpies -649.808330 Eh
Sum of electronic and thermal Free Energies -649.864672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7455 1.3575 0.0048 5.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9186 -77.5585 -83.8879 5.4503 0.0131 -0.0082

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