GENERAL INFO

Title: 000278992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27ClN2O2
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: -1687.11438998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 -2.1727 1.7645 3.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4269 -213.8422 -175.5459 1.8960 18.2183 4.7086

JOB |

Energies

Energy Value Units
SCF Done: -1687.11435947 Eh
Zero-point correction 0.462256 Eh
Thermal correction to Energy 0.490587 Eh
Thermal correction to Enthalpy 0.491532 Eh
Thermal correction to Gibbs Free Energy 0.399316 Eh
Sum of electronic and zero-point Energies -1686.652104 Eh
Sum of electronic and thermal Energies -1686.623772 Eh
Sum of electronic and thermal Enthalpies -1686.622828 Eh
Sum of electronic and thermal Free Energies -1686.715043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7977 -2.6834 1.4178 3.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5718 -210.2253 -172.0524 -11.0250 18.0685 -7.4484

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