GENERAL INFO

Title: 000001348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 N 3
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: -1393.49125001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5507 7.0442 -1.6985 7.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4723 -136.3421 -149.3342 -13.7599 1.2622 -3.8778

JOB |

Energies

Energy Value Units
SCF Done: -1393.49121305 Eh
Zero-point correction 0.285874 Eh
Thermal correction to Energy 0.304902 Eh
Thermal correction to Enthalpy 0.305846 Eh
Thermal correction to Gibbs Free Energy 0.236464 Eh
Sum of electronic and zero-point Energies -1393.205339 Eh
Sum of electronic and thermal Energies -1393.186312 Eh
Sum of electronic and thermal Enthalpies -1393.185367 Eh
Sum of electronic and thermal Free Energies -1393.254750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4890 6.9779 0.1831 7.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6440 -128.8763 -150.3215 12.2295 0.3889 3.0453

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