GENERAL INFO

Title: 000232100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3
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: -1167.08587112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1786 -1.1338 3.4011 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2739 -96.3049 -116.6760 9.4754 13.1738 -4.3886

JOB |

Energies

Energy Value Units
SCF Done: -1167.08588737 Eh
Zero-point correction 0.234966 Eh
Thermal correction to Energy 0.251718 Eh
Thermal correction to Enthalpy 0.252662 Eh
Thermal correction to Gibbs Free Energy 0.186719 Eh
Sum of electronic and zero-point Energies -1166.850921 Eh
Sum of electronic and thermal Energies -1166.834169 Eh
Sum of electronic and thermal Enthalpies -1166.833225 Eh
Sum of electronic and thermal Free Energies -1166.899168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 -0.4213 -3.7462 3.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0001 -95.2360 -107.5769 -12.2449 14.3582 2.8598

Report data Creative Commons License
This HTML file Creative Commons License