GENERAL INFO

Title: 000208433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 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: -1316.67541804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5545 -2.9231 0.0956 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5632 -127.3453 -113.5535 0.2080 0.3054 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -1316.67541026 Eh
Zero-point correction 0.278560 Eh
Thermal correction to Energy 0.298770 Eh
Thermal correction to Enthalpy 0.299714 Eh
Thermal correction to Gibbs Free Energy 0.227563 Eh
Sum of electronic and zero-point Energies -1316.396851 Eh
Sum of electronic and thermal Energies -1316.376641 Eh
Sum of electronic and thermal Enthalpies -1316.375696 Eh
Sum of electronic and thermal Free Energies -1316.447848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5622 -2.9232 0.0056 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8505 -127.8310 -113.5538 0.5478 0.0759 0.2271

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