GENERAL INFO

Title: 000118368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1147.24803630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4197 1.9324 0.6135 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2211 -94.2080 -100.6684 -6.0508 -5.1103 8.5323

JOB |

Energies

Energy Value Units
SCF Done: -1147.24802779 Eh
Zero-point correction 0.247016 Eh
Thermal correction to Energy 0.264445 Eh
Thermal correction to Enthalpy 0.265389 Eh
Thermal correction to Gibbs Free Energy 0.200653 Eh
Sum of electronic and zero-point Energies -1147.001012 Eh
Sum of electronic and thermal Energies -1146.983583 Eh
Sum of electronic and thermal Enthalpies -1146.982639 Eh
Sum of electronic and thermal Free Energies -1147.047375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4956 -1.9899 0.2839 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8964 -88.8628 -106.1961 8.2458 1.4373 2.6343

Report data Creative Commons License
This HTML file Creative Commons License