GENERAL INFO

Title: 000093469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1317.81172050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3744 -1.6224 0.0465 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6897 -132.5671 -120.0191 1.8108 0.9896 6.2734

JOB |

Energies

Energy Value Units
SCF Done: -1317.81173513 Eh
Zero-point correction 0.300882 Eh
Thermal correction to Energy 0.320623 Eh
Thermal correction to Enthalpy 0.321568 Eh
Thermal correction to Gibbs Free Energy 0.251003 Eh
Sum of electronic and zero-point Energies -1317.510853 Eh
Sum of electronic and thermal Energies -1317.491112 Eh
Sum of electronic and thermal Enthalpies -1317.490167 Eh
Sum of electronic and thermal Free Energies -1317.560732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 -1.6555 0.1819 1.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9816 -134.1551 -118.5305 0.0317 0.0981 -4.3698

Report data Creative Commons License
This HTML file Creative Commons License