GENERAL INFO

Title: 000297631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189062
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: -1271.69134942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 -2.9115 0.8176 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0200 -141.0969 -132.2421 -1.2050 -1.7243 9.4907

JOB |

Energies

Energy Value Units
SCF Done: -1271.69124135 Eh
Zero-point correction 0.356604 Eh
Thermal correction to Energy 0.375363 Eh
Thermal correction to Enthalpy 0.376307 Eh
Thermal correction to Gibbs Free Energy 0.308160 Eh
Sum of electronic and zero-point Energies -1271.334637 Eh
Sum of electronic and thermal Energies -1271.315879 Eh
Sum of electronic and thermal Enthalpies -1271.314935 Eh
Sum of electronic and thermal Free Energies -1271.383081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 2.8257 1.1611 3.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7181 -136.9768 -134.5466 -3.2282 -0.1309 -9.9256

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