GENERAL INFO

Title: 000233774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO3
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: -1165.92012705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 0.5030 1.9792 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3909 -101.2932 -103.6687 7.8146 -4.7861 2.3865

JOB |

Energies

Energy Value Units
SCF Done: -1165.92011169 Eh
Zero-point correction 0.212917 Eh
Thermal correction to Energy 0.228882 Eh
Thermal correction to Enthalpy 0.229826 Eh
Thermal correction to Gibbs Free Energy 0.164535 Eh
Sum of electronic and zero-point Energies -1165.707195 Eh
Sum of electronic and thermal Energies -1165.691230 Eh
Sum of electronic and thermal Enthalpies -1165.690285 Eh
Sum of electronic and thermal Free Energies -1165.755577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -1.6977 1.1339 2.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2847 -101.1611 -105.5823 1.7807 8.9327 0.2190

Report data Creative Commons License
This HTML file Creative Commons License