GENERAL INFO

Title: 000071968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 1 N 4 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: -1757.52328598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1566 -0.7600 -1.9763 3.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8453 -184.3210 -179.7896 5.0219 18.7356 3.3313

JOB |

Energies

Energy Value Units
SCF Done: -1757.52316321 Eh
Zero-point correction 0.457102 Eh
Thermal correction to Energy 0.487826 Eh
Thermal correction to Enthalpy 0.488770 Eh
Thermal correction to Gibbs Free Energy 0.391366 Eh
Sum of electronic and zero-point Energies -1757.066061 Eh
Sum of electronic and thermal Energies -1757.035337 Eh
Sum of electronic and thermal Enthalpies -1757.034393 Eh
Sum of electronic and thermal Free Energies -1757.131797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1741 1.8278 1.0155 3.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8078 -175.6007 -187.6185 -16.8423 -7.5843 -0.3892

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