GENERAL INFO

Title: 000042823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1169.21237060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3334 -0.7482 3.4153 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4120 -95.0690 -111.1118 8.2718 -4.5315 -1.2535

JOB |

Energies

Energy Value Units
SCF Done: -1169.21232240 Eh
Zero-point correction 0.261631 Eh
Thermal correction to Energy 0.279357 Eh
Thermal correction to Enthalpy 0.280301 Eh
Thermal correction to Gibbs Free Energy 0.214812 Eh
Sum of electronic and zero-point Energies -1168.950692 Eh
Sum of electronic and thermal Energies -1168.932965 Eh
Sum of electronic and thermal Enthalpies -1168.932021 Eh
Sum of electronic and thermal Free Energies -1168.997510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 1.3336 -3.2509 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5881 -91.4210 -111.9002 1.3434 3.9560 -3.6214

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