GENERAL INFO

Title: 000154984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 3 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: -1587.84703439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4481 -0.7100 -0.9428 5.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2613 -141.7713 -163.0148 -18.2133 28.8677 7.9128

JOB |

Energies

Energy Value Units
SCF Done: -1587.84697845 Eh
Zero-point correction 0.410580 Eh
Thermal correction to Energy 0.437416 Eh
Thermal correction to Enthalpy 0.438361 Eh
Thermal correction to Gibbs Free Energy 0.348716 Eh
Sum of electronic and zero-point Energies -1587.436399 Eh
Sum of electronic and thermal Energies -1587.409562 Eh
Sum of electronic and thermal Enthalpies -1587.408618 Eh
Sum of electronic and thermal Free Energies -1587.498262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4561 -0.4820 -1.0361 5.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1232 -136.9633 -161.4367 -8.7555 -28.2877 -3.6037

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