GENERAL INFO

Title: 000296754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl
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: -1270.50566427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3769 -1.2800 -0.1804 2.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9466 -128.4988 -128.1709 -4.5190 -6.9011 5.4937

JOB |

Energies

Energy Value Units
SCF Done: -1270.50557842 Eh
Zero-point correction 0.331727 Eh
Thermal correction to Energy 0.351098 Eh
Thermal correction to Enthalpy 0.352042 Eh
Thermal correction to Gibbs Free Energy 0.280839 Eh
Sum of electronic and zero-point Energies -1270.173851 Eh
Sum of electronic and thermal Energies -1270.154480 Eh
Sum of electronic and thermal Enthalpies -1270.153536 Eh
Sum of electronic and thermal Free Energies -1270.224740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4916 1.0424 0.1665 2.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6424 -126.6497 -129.3612 2.5080 6.4490 6.0384

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