GENERAL INFO

Title: 000062818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 3 N 2 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: -2183.72863361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4018 -0.5086 -5.6253 5.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1762 -147.7364 -145.1739 6.9123 -18.9581 -0.3609

JOB |

Energies

Energy Value Units
SCF Done: -2183.72867041 Eh
Zero-point correction 0.310030 Eh
Thermal correction to Energy 0.334127 Eh
Thermal correction to Enthalpy 0.335071 Eh
Thermal correction to Gibbs Free Energy 0.251607 Eh
Sum of electronic and zero-point Energies -2183.418640 Eh
Sum of electronic and thermal Energies -2183.394544 Eh
Sum of electronic and thermal Enthalpies -2183.393599 Eh
Sum of electronic and thermal Free Energies -2183.477063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -2.2809 -5.1791 5.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3058 -146.7094 -149.1855 -0.2348 -17.2779 2.7151

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