GENERAL INFO

Title: 000146931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78360
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: -688.083334267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6488 -6.3947 -0.1630 8.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7958 -86.2366 -87.3030 8.7394 -0.7927 -0.1631

JOB |

Energies

Energy Value Units
SCF Done: -688.083335172 Eh
Zero-point correction 0.190191 Eh
Thermal correction to Energy 0.202367 Eh
Thermal correction to Enthalpy 0.203311 Eh
Thermal correction to Gibbs Free Energy 0.151864 Eh
Sum of electronic and zero-point Energies -687.893144 Eh
Sum of electronic and thermal Energies -687.880968 Eh
Sum of electronic and thermal Enthalpies -687.880024 Eh
Sum of electronic and thermal Free Energies -687.931471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6308 6.4104 0.1690 8.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0194 -86.7811 -87.3198 -9.1310 0.6674 -0.1617

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