GENERAL INFO

Title: 000091081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 1 N 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: -1576.08278628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 1.7654 -0.6573 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1439 -173.9951 -171.3601 -19.4358 3.4252 -1.4969

JOB |

Energies

Energy Value Units
SCF Done: -1576.08266879 Eh
Zero-point correction 0.483552 Eh
Thermal correction to Energy 0.509065 Eh
Thermal correction to Enthalpy 0.510009 Eh
Thermal correction to Gibbs Free Energy 0.423342 Eh
Sum of electronic and zero-point Energies -1575.599116 Eh
Sum of electronic and thermal Energies -1575.573604 Eh
Sum of electronic and thermal Enthalpies -1575.572659 Eh
Sum of electronic and thermal Free Energies -1575.659327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8474 1.4062 1.0703 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6865 -171.9572 -170.5495 15.2213 7.5586 1.5503

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