GENERAL INFO

Title: 000294566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186145
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: -688.098491935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8607 -1.3326 -0.8521 1.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1860 -64.6386 -95.1827 1.1248 -3.5039 -0.1900

JOB |

Energies

Energy Value Units
SCF Done: -688.098432117 Eh
Zero-point correction 0.189701 Eh
Thermal correction to Energy 0.202414 Eh
Thermal correction to Enthalpy 0.203358 Eh
Thermal correction to Gibbs Free Energy 0.148858 Eh
Sum of electronic and zero-point Energies -687.908732 Eh
Sum of electronic and thermal Energies -687.896019 Eh
Sum of electronic and thermal Enthalpies -687.895074 Eh
Sum of electronic and thermal Free Energies -687.949574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9639 1.2782 -0.8241 1.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6594 -64.9190 -95.1926 2.3666 3.4141 0.6359

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