GENERAL INFO

Title: 000049384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1241.50340810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9543 3.3789 0.0561 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4187 -136.5824 -111.5282 6.7567 6.9471 -5.5475

JOB |

Energies

Energy Value Units
SCF Done: -1241.50351229 Eh
Zero-point correction 0.275557 Eh
Thermal correction to Energy 0.294300 Eh
Thermal correction to Enthalpy 0.295244 Eh
Thermal correction to Gibbs Free Energy 0.225721 Eh
Sum of electronic and zero-point Energies -1241.227956 Eh
Sum of electronic and thermal Energies -1241.209213 Eh
Sum of electronic and thermal Enthalpies -1241.208268 Eh
Sum of electronic and thermal Free Energies -1241.277791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4876 -3.6035 -0.2011 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3369 -132.8581 -110.7162 10.5519 -6.8796 2.4045

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