GENERAL INFO

Title: 000258645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClNO2
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: -1053.83203950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3852 2.7440 0.2456 2.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5159 -108.9905 -85.6203 -0.7717 2.6220 1.2627

JOB |

Energies

Energy Value Units
SCF Done: -1053.83202735 Eh
Zero-point correction 0.225211 Eh
Thermal correction to Energy 0.239784 Eh
Thermal correction to Enthalpy 0.240728 Eh
Thermal correction to Gibbs Free Energy 0.182672 Eh
Sum of electronic and zero-point Energies -1053.606816 Eh
Sum of electronic and thermal Energies -1053.592244 Eh
Sum of electronic and thermal Enthalpies -1053.591299 Eh
Sum of electronic and thermal Free Energies -1053.649355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6059 2.7066 0.2167 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7311 -108.3964 -84.4450 0.6398 3.4839 0.2381

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