GENERAL INFO

Title: 000157003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 Cl 2 N 1 O 1
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: -2056.51967213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7805 3.6983 -0.1524 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1486 -195.2667 -189.0540 10.2019 2.0795 -4.5813

JOB |

Energies

Energy Value Units
SCF Done: -2056.51954501 Eh
Zero-point correction 0.480770 Eh
Thermal correction to Energy 0.510860 Eh
Thermal correction to Enthalpy 0.511804 Eh
Thermal correction to Gibbs Free Energy 0.415302 Eh
Sum of electronic and zero-point Energies -2056.038775 Eh
Sum of electronic and thermal Energies -2056.008685 Eh
Sum of electronic and thermal Enthalpies -2056.007741 Eh
Sum of electronic and thermal Free Energies -2056.104243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8764 3.4516 -1.1998 4.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7020 -194.3380 -186.7090 10.7133 -1.1217 -3.0846

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