GENERAL INFO

Title: 000140801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 O 2
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: -419.017132057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2429 -4.0532 0.0007 4.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2797 -52.9789 -52.9367 -3.5479 0.0019 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -419.017132304 Eh
Zero-point correction 0.088060 Eh
Thermal correction to Energy 0.095356 Eh
Thermal correction to Enthalpy 0.096301 Eh
Thermal correction to Gibbs Free Energy 0.055866 Eh
Sum of electronic and zero-point Energies -418.929073 Eh
Sum of electronic and thermal Energies -418.921776 Eh
Sum of electronic and thermal Enthalpies -418.920832 Eh
Sum of electronic and thermal Free Energies -418.961267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4807 -3.9122 -0.0002 4.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7231 -52.4199 -52.9367 -3.8256 -0.0004 -0.0010

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