GENERAL INFO

Title: 000275819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl
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: -1271.66347883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 2.7330 1.0626 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9675 -145.0115 -127.1758 -7.6369 -5.3834 -6.5851

JOB |

Energies

Energy Value Units
SCF Done: -1271.66347561 Eh
Zero-point correction 0.353497 Eh
Thermal correction to Energy 0.371430 Eh
Thermal correction to Enthalpy 0.372375 Eh
Thermal correction to Gibbs Free Energy 0.306517 Eh
Sum of electronic and zero-point Energies -1271.309979 Eh
Sum of electronic and thermal Energies -1271.292045 Eh
Sum of electronic and thermal Enthalpies -1271.291101 Eh
Sum of electronic and thermal Free Energies -1271.356958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2399 2.0942 1.0273 3.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9722 -137.4858 -127.0170 -10.1104 -6.8670 -3.7146

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