GENERAL INFO

Title: 000273927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClNO
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: -1402.12647531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1437 1.0178 -4.4902 4.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7930 -155.8355 -146.2175 0.6685 7.3232 -2.6968

JOB |

Energies

Energy Value Units
SCF Done: -1402.12646849 Eh
Zero-point correction 0.376857 Eh
Thermal correction to Energy 0.398358 Eh
Thermal correction to Enthalpy 0.399302 Eh
Thermal correction to Gibbs Free Energy 0.323603 Eh
Sum of electronic and zero-point Energies -1401.749611 Eh
Sum of electronic and thermal Energies -1401.728111 Eh
Sum of electronic and thermal Enthalpies -1401.727167 Eh
Sum of electronic and thermal Free Energies -1401.802865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2037 -3.0189 -3.4561 4.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1633 -150.9586 -149.9333 -2.4404 -7.4336 5.9423

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