GENERAL INFO

Title: 000121794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92261
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: -688.071087392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 3.4313 0.0000 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8763 -83.2279 -84.4754 6.0038 -0.0002 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -688.071086549 Eh
Zero-point correction 0.188533 Eh
Thermal correction to Energy 0.200730 Eh
Thermal correction to Enthalpy 0.201674 Eh
Thermal correction to Gibbs Free Energy 0.150442 Eh
Sum of electronic and zero-point Energies -687.882553 Eh
Sum of electronic and thermal Energies -687.870356 Eh
Sum of electronic and thermal Enthalpies -687.869412 Eh
Sum of electronic and thermal Free Energies -687.920644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 3.4337 0.0008 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7075 -83.4461 -84.4754 -5.5369 -0.0015 -0.0018

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