GENERAL INFO

Title: 000185888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1185.05202473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7085 -0.6825 -0.2688 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7834 -116.2548 -114.7573 3.4613 -11.4581 0.1102

JOB |

Energies

Energy Value Units
SCF Done: -1185.05198561 Eh
Zero-point correction 0.238689 Eh
Thermal correction to Energy 0.254820 Eh
Thermal correction to Enthalpy 0.255764 Eh
Thermal correction to Gibbs Free Energy 0.192060 Eh
Sum of electronic and zero-point Energies -1184.813296 Eh
Sum of electronic and thermal Energies -1184.797165 Eh
Sum of electronic and thermal Enthalpies -1184.796221 Eh
Sum of electronic and thermal Free Energies -1184.859925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 0.2508 0.5705 1.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7946 -113.8357 -116.7629 -12.8727 2.6843 -0.0736

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