GENERAL INFO

Title: 000127330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 1 O 3
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: -1203.91244607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 0.0070 -3.8384 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1402 -98.2769 -104.6740 -3.3907 -0.6858 2.8024

JOB |

Energies

Energy Value Units
SCF Done: -1203.91242280 Eh
Zero-point correction 0.217289 Eh
Thermal correction to Energy 0.233980 Eh
Thermal correction to Enthalpy 0.234924 Eh
Thermal correction to Gibbs Free Energy 0.169627 Eh
Sum of electronic and zero-point Energies -1203.695133 Eh
Sum of electronic and thermal Energies -1203.678443 Eh
Sum of electronic and thermal Enthalpies -1203.677499 Eh
Sum of electronic and thermal Free Energies -1203.742795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4185 0.8615 -3.7525 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6047 -96.5642 -106.2442 -1.7524 -1.6973 -0.9022

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