GENERAL INFO

Title: 000091065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 Cl 1 N 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: -1631.35474012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1333 1.0678 -0.3780 2.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8955 -183.8588 -171.6186 -7.9101 0.0566 2.5457

JOB |

Energies

Energy Value Units
SCF Done: -1631.35464798 Eh
Zero-point correction 0.499921 Eh
Thermal correction to Energy 0.527585 Eh
Thermal correction to Enthalpy 0.528529 Eh
Thermal correction to Gibbs Free Energy 0.434927 Eh
Sum of electronic and zero-point Energies -1630.854727 Eh
Sum of electronic and thermal Energies -1630.827063 Eh
Sum of electronic and thermal Enthalpies -1630.826119 Eh
Sum of electronic and thermal Free Energies -1630.919721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1625 0.9127 -0.5694 2.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1714 -181.5708 -173.1419 -6.5706 0.9654 4.5907

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