GENERAL INFO

Title: 000275009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192241
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: -688.039093761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7474 4.1481 -1.7810 5.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9831 -84.8747 -88.3231 3.7074 3.0254 5.7186

JOB |

Energies

Energy Value Units
SCF Done: -688.039158444 Eh
Zero-point correction 0.188721 Eh
Thermal correction to Energy 0.201425 Eh
Thermal correction to Enthalpy 0.202369 Eh
Thermal correction to Gibbs Free Energy 0.147706 Eh
Sum of electronic and zero-point Energies -687.850437 Eh
Sum of electronic and thermal Energies -687.837733 Eh
Sum of electronic and thermal Enthalpies -687.836789 Eh
Sum of electronic and thermal Free Energies -687.891453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7376 -4.4174 0.9581 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5247 -86.1298 -85.8571 -3.1327 -3.7703 5.6633

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