GENERAL INFO

Title: 000065628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1855.76201262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5943 2.1914 2.2848 3.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8541 -150.3945 -142.4548 5.5279 -10.6972 12.2576

JOB |

Energies

Energy Value Units
SCF Done: -1855.76198817 Eh
Zero-point correction 0.351057 Eh
Thermal correction to Energy 0.375017 Eh
Thermal correction to Enthalpy 0.375961 Eh
Thermal correction to Gibbs Free Energy 0.292017 Eh
Sum of electronic and zero-point Energies -1855.410931 Eh
Sum of electronic and thermal Energies -1855.386971 Eh
Sum of electronic and thermal Enthalpies -1855.386027 Eh
Sum of electronic and thermal Free Energies -1855.469971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8242 -1.6145 2.5740 3.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0978 -155.2720 -137.5913 8.9393 6.5195 -11.1235

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