GENERAL INFO

Title: 000129719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 2
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: -1106.73033088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8418 0.7001 -3.6719 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3267 -95.9461 -98.3143 -10.8249 15.6739 0.4844

JOB |

Energies

Energy Value Units
SCF Done: -1106.73037107 Eh
Zero-point correction 0.194865 Eh
Thermal correction to Energy 0.209939 Eh
Thermal correction to Enthalpy 0.210883 Eh
Thermal correction to Gibbs Free Energy 0.151237 Eh
Sum of electronic and zero-point Energies -1106.535506 Eh
Sum of electronic and thermal Energies -1106.520433 Eh
Sum of electronic and thermal Enthalpies -1106.519488 Eh
Sum of electronic and thermal Free Energies -1106.579134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7276 -3.0660 2.2317 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3677 -96.6722 -97.7299 20.7712 -3.3027 3.0447

Report data Creative Commons License
This HTML file Creative Commons License