GENERAL INFO

Title: 000151194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 1 N 4
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: -1448.76183609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 9.9692 0.1675 9.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9080 -146.5590 -150.2487 -1.7732 -1.3462 -0.6936

JOB |

Energies

Energy Value Units
SCF Done: -1448.76187578 Eh
Zero-point correction 0.301719 Eh
Thermal correction to Energy 0.322175 Eh
Thermal correction to Enthalpy 0.323119 Eh
Thermal correction to Gibbs Free Energy 0.248375 Eh
Sum of electronic and zero-point Energies -1448.460157 Eh
Sum of electronic and thermal Energies -1448.439701 Eh
Sum of electronic and thermal Enthalpies -1448.438756 Eh
Sum of electronic and thermal Free Energies -1448.513501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4844 9.8600 0.0100 9.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1307 -144.8321 -150.1280 7.6790 -0.6946 0.6898

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