GENERAL INFO

Title: 000232120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139438
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: -1091.94934541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2054 0.5200 -1.0539 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5818 -98.8998 -95.3558 4.8087 7.6169 -0.6209

JOB |

Energies

Energy Value Units
SCF Done: -1091.94934916 Eh
Zero-point correction 0.231713 Eh
Thermal correction to Energy 0.247027 Eh
Thermal correction to Enthalpy 0.247971 Eh
Thermal correction to Gibbs Free Energy 0.185783 Eh
Sum of electronic and zero-point Energies -1091.717637 Eh
Sum of electronic and thermal Energies -1091.702322 Eh
Sum of electronic and thermal Enthalpies -1091.701378 Eh
Sum of electronic and thermal Free Energies -1091.763567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2959 -0.2824 -0.9459 2.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9515 -97.3563 -95.7523 8.3777 2.0953 2.6296

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