GENERAL INFO

Title: 000046394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.38032478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3883 -3.3276 0.5099 4.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2768 -101.6242 -112.0251 -5.1040 -1.6163 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -1165.38030995 Eh
Zero-point correction 0.265410 Eh
Thermal correction to Energy 0.282190 Eh
Thermal correction to Enthalpy 0.283134 Eh
Thermal correction to Gibbs Free Energy 0.219576 Eh
Sum of electronic and zero-point Energies -1165.114900 Eh
Sum of electronic and thermal Energies -1165.098120 Eh
Sum of electronic and thermal Enthalpies -1165.097176 Eh
Sum of electronic and thermal Free Energies -1165.160734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6914 -2.9551 0.6696 4.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8354 -99.4029 -112.0236 -4.1419 -1.4275 -0.4475

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