GENERAL INFO

Title: 000012842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.912157713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5101 -1.2597 0.1795 1.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5455 -76.6866 -81.0058 -7.1751 -2.6957 -0.2844

JOB |

Energies

Energy Value Units
SCF Done: -612.912197684 Eh
Zero-point correction 0.184958 Eh
Thermal correction to Energy 0.196433 Eh
Thermal correction to Enthalpy 0.197378 Eh
Thermal correction to Gibbs Free Energy 0.146339 Eh
Sum of electronic and zero-point Energies -612.727240 Eh
Sum of electronic and thermal Energies -612.715764 Eh
Sum of electronic and thermal Enthalpies -612.714820 Eh
Sum of electronic and thermal Free Energies -612.765859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4919 1.2936 -0.0120 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6066 -76.6586 -81.0134 -6.6248 3.7585 -0.4235

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