GENERAL INFO

Title: 000190356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 1 N 1
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: -1551.76629650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6417 2.3934 1.6757 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1840 -148.1804 -179.2885 1.0274 2.2261 3.2490

JOB |

Energies

Energy Value Units
SCF Done: -1551.76630222 Eh
Zero-point correction 0.340992 Eh
Thermal correction to Energy 0.362205 Eh
Thermal correction to Enthalpy 0.363149 Eh
Thermal correction to Gibbs Free Energy 0.289844 Eh
Sum of electronic and zero-point Energies -1551.425310 Eh
Sum of electronic and thermal Energies -1551.404097 Eh
Sum of electronic and thermal Enthalpies -1551.403153 Eh
Sum of electronic and thermal Free Energies -1551.476458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6976 2.2475 -1.8159 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3966 -149.2543 -178.3917 -0.5133 2.7197 -4.8765

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