GENERAL INFO

Title: 000275008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O3
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: -686.839100007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0510 2.2498 1.7298 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7585 -87.3112 -87.8999 1.8093 6.6250 -2.0640

JOB |

Energies

Energy Value Units
SCF Done: -686.839114030 Eh
Zero-point correction 0.166197 Eh
Thermal correction to Energy 0.178419 Eh
Thermal correction to Enthalpy 0.179363 Eh
Thermal correction to Gibbs Free Energy 0.125768 Eh
Sum of electronic and zero-point Energies -686.672917 Eh
Sum of electronic and thermal Energies -686.660695 Eh
Sum of electronic and thermal Enthalpies -686.659751 Eh
Sum of electronic and thermal Free Energies -686.713346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1764 0.9490 -2.6691 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9280 -87.3147 -89.7820 3.0294 -2.8611 2.3314

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