GENERAL INFO

Title: 000164522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1608.86798226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -4.8175 -1.8198 5.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6546 -159.7379 -161.4459 -16.4543 -17.5582 -4.9124

JOB |

Energies

Energy Value Units
SCF Done: -1608.86803930 Eh
Zero-point correction 0.421255 Eh
Thermal correction to Energy 0.447063 Eh
Thermal correction to Enthalpy 0.448008 Eh
Thermal correction to Gibbs Free Energy 0.359278 Eh
Sum of electronic and zero-point Energies -1608.446785 Eh
Sum of electronic and thermal Energies -1608.420976 Eh
Sum of electronic and thermal Enthalpies -1608.420032 Eh
Sum of electronic and thermal Free Energies -1608.508761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 4.7540 0.9348 5.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8076 -153.6400 -158.5273 13.2700 13.9694 -1.4087

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