GENERAL INFO

Title: 000260186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNO2
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: -1206.10052310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8100 -3.5830 1.0319 3.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0864 -125.6215 -115.0701 -2.7668 4.8182 3.8208

JOB |

Energies

Energy Value Units
SCF Done: -1206.10062757 Eh
Zero-point correction 0.247715 Eh
Thermal correction to Energy 0.264615 Eh
Thermal correction to Enthalpy 0.265560 Eh
Thermal correction to Gibbs Free Energy 0.203385 Eh
Sum of electronic and zero-point Energies -1205.852913 Eh
Sum of electronic and thermal Energies -1205.836012 Eh
Sum of electronic and thermal Enthalpies -1205.835068 Eh
Sum of electronic and thermal Free Energies -1205.897242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 -3.7694 0.0388 3.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5299 -126.3074 -114.2999 -2.1431 -0.0205 -0.0446

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