GENERAL INFO

Title: 000220166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.96072255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0355 -0.7511 -0.0040 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7131 -94.2678 -98.5849 9.0858 0.0318 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1091.96068499 Eh
Zero-point correction 0.229528 Eh
Thermal correction to Energy 0.245178 Eh
Thermal correction to Enthalpy 0.246122 Eh
Thermal correction to Gibbs Free Energy 0.185779 Eh
Sum of electronic and zero-point Energies -1091.731157 Eh
Sum of electronic and thermal Energies -1091.715507 Eh
Sum of electronic and thermal Enthalpies -1091.714563 Eh
Sum of electronic and thermal Free Energies -1091.774906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9709 -0.9760 0.0018 3.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8750 -93.1085 -98.5843 -9.1254 0.0042 0.0090

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