GENERAL INFO

Title: 000260185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2
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: -1206.10199170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3965 -3.4701 0.8078 4.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8784 -124.7171 -114.6516 -13.3101 2.9194 2.5084

JOB |

Energies

Energy Value Units
SCF Done: -1206.10193405 Eh
Zero-point correction 0.248355 Eh
Thermal correction to Energy 0.265683 Eh
Thermal correction to Enthalpy 0.266628 Eh
Thermal correction to Gibbs Free Energy 0.199520 Eh
Sum of electronic and zero-point Energies -1205.853579 Eh
Sum of electronic and thermal Energies -1205.836251 Eh
Sum of electronic and thermal Enthalpies -1205.835306 Eh
Sum of electronic and thermal Free Energies -1205.902414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4533 -3.5242 0.0093 4.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4893 -123.3620 -114.0619 14.5172 -0.0036 -0.0543

Report data Creative Commons License
This HTML file Creative Commons License