GENERAL INFO

Title: 000210716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25ClN2O2
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: -1762.05560011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8809 -2.3876 -2.1298 6.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8064 -174.9882 -193.8803 12.9532 -9.9211 -0.8052

JOB |

Energies

Energy Value Units
SCF Done: -1762.05557665 Eh
Zero-point correction 0.453113 Eh
Thermal correction to Energy 0.481036 Eh
Thermal correction to Enthalpy 0.481981 Eh
Thermal correction to Gibbs Free Energy 0.389538 Eh
Sum of electronic and zero-point Energies -1761.602464 Eh
Sum of electronic and thermal Energies -1761.574540 Eh
Sum of electronic and thermal Enthalpies -1761.573596 Eh
Sum of electronic and thermal Free Energies -1761.666039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0942 -2.1563 1.7398 6.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8526 -176.4519 -192.3282 -15.6530 -7.9731 1.3892

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