GENERAL INFO

Title: 000296711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19ClO
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: -1383.70746521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6553 -1.0976 0.6876 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3679 -143.4389 -140.8845 4.6487 6.0140 -1.4642

JOB |

Energies

Energy Value Units
SCF Done: -1383.70741417 Eh
Zero-point correction 0.341014 Eh
Thermal correction to Energy 0.362396 Eh
Thermal correction to Enthalpy 0.363340 Eh
Thermal correction to Gibbs Free Energy 0.286343 Eh
Sum of electronic and zero-point Energies -1383.366400 Eh
Sum of electronic and thermal Energies -1383.345019 Eh
Sum of electronic and thermal Enthalpies -1383.344074 Eh
Sum of electronic and thermal Free Energies -1383.421071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5443 1.1837 -1.1413 4.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0971 -144.2947 -140.0771 -5.0546 -4.5446 -0.8196

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