GENERAL INFO

Title: 000057265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 2 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: -1817.68843805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3522 -6.9405 -3.2133 8.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3232 -142.3237 -147.1124 13.9095 9.5023 3.6618

JOB |

Energies

Energy Value Units
SCF Done: -1817.68840753 Eh
Zero-point correction 0.343428 Eh
Thermal correction to Energy 0.365898 Eh
Thermal correction to Enthalpy 0.366842 Eh
Thermal correction to Gibbs Free Energy 0.287800 Eh
Sum of electronic and zero-point Energies -1817.344980 Eh
Sum of electronic and thermal Energies -1817.322510 Eh
Sum of electronic and thermal Enthalpies -1817.321565 Eh
Sum of electronic and thermal Free Energies -1817.400607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4114 6.0907 -4.5945 8.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6918 -144.2656 -145.0575 7.9264 -9.3381 -4.4869

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