GENERAL INFO

Title: 000240245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.94736720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6714 2.0619 1.5639 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1743 -89.0493 -101.1242 9.0621 -5.8464 -4.0463

JOB |

Energies

Energy Value Units
SCF Done: -1091.94735953 Eh
Zero-point correction 0.231163 Eh
Thermal correction to Energy 0.246700 Eh
Thermal correction to Enthalpy 0.247644 Eh
Thermal correction to Gibbs Free Energy 0.183973 Eh
Sum of electronic and zero-point Energies -1091.716196 Eh
Sum of electronic and thermal Energies -1091.700659 Eh
Sum of electronic and thermal Enthalpies -1091.699715 Eh
Sum of electronic and thermal Free Energies -1091.763387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6446 1.4681 2.1518 3.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2982 -87.1547 -102.5410 9.6467 -3.6484 0.5361

Report data Creative Commons License
This HTML file Creative Commons License