GENERAL INFO

Title: 000155710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1583.10982186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.8625 -0.6171 -3.4636 21.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
118.1036 -163.8735 -149.5460 67.4291 51.4877 11.0441

JOB |

Energies

Energy Value Units
SCF Done: -1583.10979913 Eh
Zero-point correction 0.398539 Eh
Thermal correction to Energy 0.425565 Eh
Thermal correction to Enthalpy 0.426509 Eh
Thermal correction to Gibbs Free Energy 0.337311 Eh
Sum of electronic and zero-point Energies -1582.711260 Eh
Sum of electronic and thermal Energies -1582.684234 Eh
Sum of electronic and thermal Enthalpies -1582.683290 Eh
Sum of electronic and thermal Free Energies -1582.772488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6133 1.2128 -1.8252 21.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
121.2474 -146.7102 -164.8042 76.4575 26.1058 -1.3220

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