GENERAL INFO

Title: 000179618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109977
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: -688.060558384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 0.0911 0.1925 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5029 -82.3022 -84.2622 1.1444 -0.0916 5.0263

JOB |

Energies

Energy Value Units
SCF Done: -688.060567602 Eh
Zero-point correction 0.188980 Eh
Thermal correction to Energy 0.201583 Eh
Thermal correction to Enthalpy 0.202527 Eh
Thermal correction to Gibbs Free Energy 0.149064 Eh
Sum of electronic and zero-point Energies -687.871588 Eh
Sum of electronic and thermal Energies -687.858985 Eh
Sum of electronic and thermal Enthalpies -687.858041 Eh
Sum of electronic and thermal Free Energies -687.911503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9376 0.1407 0.1079 2.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7568 -78.4642 -88.0888 0.7572 -0.5504 1.8040

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