GENERAL INFO

Title: 000188195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1726.35214112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1630 0.4286 2.5195 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8548 -178.5957 -187.9780 0.2568 9.6583 -2.7985

JOB |

Energies

Energy Value Units
SCF Done: -1726.35206212 Eh
Zero-point correction 0.490611 Eh
Thermal correction to Energy 0.519441 Eh
Thermal correction to Enthalpy 0.520385 Eh
Thermal correction to Gibbs Free Energy 0.427382 Eh
Sum of electronic and zero-point Energies -1725.861451 Eh
Sum of electronic and thermal Energies -1725.832621 Eh
Sum of electronic and thermal Enthalpies -1725.831677 Eh
Sum of electronic and thermal Free Energies -1725.924680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2592 0.2578 -2.5347 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1288 -178.2632 -188.6783 0.4395 8.7876 2.1053

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