GENERAL INFO

Title: 000295198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO
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: -1399.75096364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7239 -0.1359 1.4235 1.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8192 -143.3629 -136.5494 1.8449 -8.8173 3.2916

JOB |

Energies

Energy Value Units
SCF Done: -1399.75089254 Eh
Zero-point correction 0.329386 Eh
Thermal correction to Energy 0.350800 Eh
Thermal correction to Enthalpy 0.351744 Eh
Thermal correction to Gibbs Free Energy 0.273280 Eh
Sum of electronic and zero-point Energies -1399.421506 Eh
Sum of electronic and thermal Energies -1399.400092 Eh
Sum of electronic and thermal Enthalpies -1399.399148 Eh
Sum of electronic and thermal Free Energies -1399.477613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6300 0.2813 -1.4466 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6633 -143.1058 -135.7456 -2.1522 9.0962 1.8651

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