GENERAL INFO

Title: 000026363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 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: -1595.96889462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3062 0.9869 -0.4870 1.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9223 -194.6340 -174.7290 0.0537 1.0976 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1595.96881075 Eh
Zero-point correction 0.470856 Eh
Thermal correction to Energy 0.498081 Eh
Thermal correction to Enthalpy 0.499026 Eh
Thermal correction to Gibbs Free Energy 0.408532 Eh
Sum of electronic and zero-point Energies -1595.497954 Eh
Sum of electronic and thermal Energies -1595.470729 Eh
Sum of electronic and thermal Enthalpies -1595.469785 Eh
Sum of electronic and thermal Free Energies -1595.560279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 -0.9711 0.4581 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4152 -193.6274 -174.7555 -3.8461 -1.2940 -0.6108

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