GENERAL INFO

Title: 000237405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20ClNO2
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: -1476.02830400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2078 1.3477 -0.9814 1.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4370 -148.5883 -156.9561 -7.2806 10.7020 4.6893

JOB |

Energies

Energy Value Units
SCF Done: -1476.02831531 Eh
Zero-point correction 0.358204 Eh
Thermal correction to Energy 0.379761 Eh
Thermal correction to Enthalpy 0.380705 Eh
Thermal correction to Gibbs Free Energy 0.305356 Eh
Sum of electronic and zero-point Energies -1475.670111 Eh
Sum of electronic and thermal Energies -1475.648554 Eh
Sum of electronic and thermal Enthalpies -1475.647610 Eh
Sum of electronic and thermal Free Energies -1475.722959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2721 1.4011 -0.8867 1.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7551 -147.7110 -157.0106 -8.2050 9.8269 4.7534

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