GENERAL INFO

Title: 000294113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO2
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: -1169.26838274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 0.8177 0.3027 0.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8008 -100.3719 -114.6353 1.7301 -7.5275 3.7920

JOB |

Energies

Energy Value Units
SCF Done: -1169.26842710 Eh
Zero-point correction 0.267630 Eh
Thermal correction to Energy 0.283798 Eh
Thermal correction to Enthalpy 0.284743 Eh
Thermal correction to Gibbs Free Energy 0.221347 Eh
Sum of electronic and zero-point Energies -1169.000797 Eh
Sum of electronic and thermal Energies -1168.984629 Eh
Sum of electronic and thermal Enthalpies -1168.983684 Eh
Sum of electronic and thermal Free Energies -1169.047080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1496 0.8347 0.2578 0.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4125 -99.9685 -113.6347 1.8907 -9.0643 2.5701

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