GENERAL INFO

Title: 000239123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2O
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: -1534.68872699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4917 6.6759 -0.5849 6.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1336 -165.4241 -162.6615 -1.8876 -8.4801 -4.1673

JOB |

Energies

Energy Value Units
SCF Done: -1534.68867203 Eh
Zero-point correction 0.422027 Eh
Thermal correction to Energy 0.448827 Eh
Thermal correction to Enthalpy 0.449771 Eh
Thermal correction to Gibbs Free Energy 0.362191 Eh
Sum of electronic and zero-point Energies -1534.266645 Eh
Sum of electronic and thermal Energies -1534.239845 Eh
Sum of electronic and thermal Enthalpies -1534.238901 Eh
Sum of electronic and thermal Free Energies -1534.326481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 -6.2627 0.9296 6.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7911 -162.3012 -162.0786 7.8394 9.5565 -1.8932

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