GENERAL INFO

Title: 000241235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO
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: -977.509213755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8145 0.0748 1.0595 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5601 -80.3725 -86.8159 8.8953 3.0663 -0.2971

JOB |

Energies

Energy Value Units
SCF Done: -977.509194070 Eh
Zero-point correction 0.198631 Eh
Thermal correction to Energy 0.211197 Eh
Thermal correction to Enthalpy 0.212141 Eh
Thermal correction to Gibbs Free Energy 0.159652 Eh
Sum of electronic and zero-point Energies -977.310563 Eh
Sum of electronic and thermal Energies -977.297997 Eh
Sum of electronic and thermal Enthalpies -977.297053 Eh
Sum of electronic and thermal Free Energies -977.349542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7776 -0.6037 1.0230 3.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9788 -78.1764 -86.9279 8.4822 -2.9338 0.3081

Report data Creative Commons License
This HTML file Creative Commons License