GENERAL INFO

Title: 000182822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 Cl 1 N 2 O 2
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: -1686.00765456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 -10.0921 1.9113 10.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3294 -175.4692 -187.1408 16.8644 -3.7237 -0.5649

JOB |

Energies

Energy Value Units
SCF Done: -1686.00758656 Eh
Zero-point correction 0.440812 Eh
Thermal correction to Energy 0.467950 Eh
Thermal correction to Enthalpy 0.468894 Eh
Thermal correction to Gibbs Free Energy 0.381141 Eh
Sum of electronic and zero-point Energies -1685.566775 Eh
Sum of electronic and thermal Energies -1685.539637 Eh
Sum of electronic and thermal Enthalpies -1685.538693 Eh
Sum of electronic and thermal Free Energies -1685.626446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4674 -9.6937 -2.3562 10.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9837 -179.9113 -186.7036 10.1665 0.6618 1.2043

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