GENERAL INFO

Title: 000180274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10
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: -500.469082108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9426 0.3878 -0.3056 1.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0402 -74.6357 -76.9872 -2.3420 0.5940 1.4521

JOB |

Energies

Energy Value Units
SCF Done: -500.469092832 Eh
Zero-point correction 0.172565 Eh
Thermal correction to Energy 0.186475 Eh
Thermal correction to Enthalpy 0.187420 Eh
Thermal correction to Gibbs Free Energy 0.130533 Eh
Sum of electronic and zero-point Energies -500.296527 Eh
Sum of electronic and thermal Energies -500.282617 Eh
Sum of electronic and thermal Enthalpies -500.281673 Eh
Sum of electronic and thermal Free Energies -500.338559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9448 0.3497 0.3432 1.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1285 -74.3543 -77.3407 2.2774 0.4353 -1.1731

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