GENERAL INFO

Title: 000059325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 2 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: -1607.72762223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6434 -0.0343 -2.0372 6.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8628 -159.5091 -161.5377 -2.9764 13.0956 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -1607.72743497 Eh
Zero-point correction 0.399946 Eh
Thermal correction to Energy 0.424676 Eh
Thermal correction to Enthalpy 0.425620 Eh
Thermal correction to Gibbs Free Energy 0.342755 Eh
Sum of electronic and zero-point Energies -1607.327489 Eh
Sum of electronic and thermal Energies -1607.302759 Eh
Sum of electronic and thermal Enthalpies -1607.301815 Eh
Sum of electronic and thermal Free Energies -1607.384680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6513 0.0485 2.0113 6.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3021 -159.2465 -161.4688 3.1348 -12.0382 -0.4014

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