GENERAL INFO

Title: 000276872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O3
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: -688.086617159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1179 -2.7557 -4.2054 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8141 -92.2106 -91.2756 -5.2761 12.1532 2.6964

JOB |

Energies

Energy Value Units
SCF Done: -688.086612082 Eh
Zero-point correction 0.191197 Eh
Thermal correction to Energy 0.202801 Eh
Thermal correction to Enthalpy 0.203745 Eh
Thermal correction to Gibbs Free Energy 0.154095 Eh
Sum of electronic and zero-point Energies -687.895415 Eh
Sum of electronic and thermal Energies -687.883812 Eh
Sum of electronic and thermal Enthalpies -687.882867 Eh
Sum of electronic and thermal Free Energies -687.932517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8329 -2.8463 -4.2776 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9533 -91.5724 -91.9795 -6.3469 11.8392 1.7456

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