GENERAL INFO

Title: 000091008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59328
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: -1576.09593171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0888 2.3058 1.0911 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7535 -178.4564 -175.2687 -10.4635 -7.7258 -1.7374

JOB |

Energies

Energy Value Units
SCF Done: -1576.09585053 Eh
Zero-point correction 0.483260 Eh
Thermal correction to Energy 0.510165 Eh
Thermal correction to Enthalpy 0.511110 Eh
Thermal correction to Gibbs Free Energy 0.420279 Eh
Sum of electronic and zero-point Energies -1575.612590 Eh
Sum of electronic and thermal Energies -1575.585685 Eh
Sum of electronic and thermal Enthalpies -1575.584741 Eh
Sum of electronic and thermal Free Energies -1575.675571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 2.1908 1.1300 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6310 -176.0700 -175.5563 -7.9817 -8.0159 -1.0384

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