GENERAL INFO

Title: 000007169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -650.990268418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8236 0.7793 1.8013 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7308 -90.9001 -82.5967 0.3180 -0.3747 4.2805

JOB |

Energies

Energy Value Units
SCF Done: -650.990243207 Eh
Zero-point correction 0.191480 Eh
Thermal correction to Energy 0.203555 Eh
Thermal correction to Enthalpy 0.204499 Eh
Thermal correction to Gibbs Free Energy 0.151055 Eh
Sum of electronic and zero-point Energies -650.798763 Eh
Sum of electronic and thermal Energies -650.786688 Eh
Sum of electronic and thermal Enthalpies -650.785744 Eh
Sum of electronic and thermal Free Energies -650.839188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 1.9702 0.0216 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7443 -80.5242 -92.7197 0.4161 -0.0057 -0.0892

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