GENERAL INFO

Title: 000265504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO3
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: -1167.06951416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3328 3.0331 -0.6088 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5845 -106.3857 -102.8631 3.7114 -0.5603 2.7140

JOB |

Energies

Energy Value Units
SCF Done: -1167.06949206 Eh
Zero-point correction 0.234931 Eh
Thermal correction to Energy 0.251743 Eh
Thermal correction to Enthalpy 0.252687 Eh
Thermal correction to Gibbs Free Energy 0.187994 Eh
Sum of electronic and zero-point Energies -1166.834561 Eh
Sum of electronic and thermal Energies -1166.817749 Eh
Sum of electronic and thermal Enthalpies -1166.816805 Eh
Sum of electronic and thermal Free Energies -1166.881498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 3.0521 -0.5996 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2621 -106.4342 -102.8529 6.7667 -1.6630 2.7526

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