GENERAL INFO

Title: 000093461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 27 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: -1689.10729244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5365 -0.8155 -4.0932 4.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2451 -188.1173 -198.3563 -2.9376 -0.7965 -0.3381

JOB |

Energies

Energy Value Units
SCF Done: -1689.10720116 Eh
Zero-point correction 0.477547 Eh
Thermal correction to Energy 0.506138 Eh
Thermal correction to Enthalpy 0.507082 Eh
Thermal correction to Gibbs Free Energy 0.415748 Eh
Sum of electronic and zero-point Energies -1688.629654 Eh
Sum of electronic and thermal Energies -1688.601063 Eh
Sum of electronic and thermal Enthalpies -1688.600119 Eh
Sum of electronic and thermal Free Energies -1688.691453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5932 0.4827 -4.1386 4.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3163 -188.2286 -198.3776 -0.7578 2.7687 -0.6764

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