GENERAL INFO

Title: 000063405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 O 3
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: -1622.51833752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3775 -0.4390 -1.5492 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4541 -157.9982 -162.1131 12.1053 8.9033 10.9415

JOB |

Energies

Energy Value Units
SCF Done: -1622.51831440 Eh
Zero-point correction 0.367187 Eh
Thermal correction to Energy 0.390561 Eh
Thermal correction to Enthalpy 0.391505 Eh
Thermal correction to Gibbs Free Energy 0.311674 Eh
Sum of electronic and zero-point Energies -1622.151127 Eh
Sum of electronic and thermal Energies -1622.127753 Eh
Sum of electronic and thermal Enthalpies -1622.126809 Eh
Sum of electronic and thermal Free Energies -1622.206640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 0.3074 -1.5481 1.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4774 -156.6309 -160.6606 6.8160 -6.5140 -12.8333

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