GENERAL INFO

Title: 000213642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26ClN3O
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: -1590.00624063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4167 -0.0436 -0.0539 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2022 -179.4834 -168.1964 10.7522 -14.9736 -3.1818

JOB |

Energies

Energy Value Units
SCF Done: -1590.00623097 Eh
Zero-point correction 0.442680 Eh
Thermal correction to Energy 0.468728 Eh
Thermal correction to Enthalpy 0.469672 Eh
Thermal correction to Gibbs Free Energy 0.381339 Eh
Sum of electronic and zero-point Energies -1589.563551 Eh
Sum of electronic and thermal Energies -1589.537503 Eh
Sum of electronic and thermal Enthalpies -1589.536559 Eh
Sum of electronic and thermal Free Energies -1589.624892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4041 0.3735 0.0542 5.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1468 -181.1880 -168.1354 -10.2014 -15.0197 1.9099

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