GENERAL INFO

Title: 000246427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO
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: -1054.85888144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5543 0.6048 -0.9137 4.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4210 -97.0594 -95.8789 0.4941 3.9320 -2.5679

JOB |

Energies

Energy Value Units
SCF Done: -1054.85887671 Eh
Zero-point correction 0.235127 Eh
Thermal correction to Energy 0.249006 Eh
Thermal correction to Enthalpy 0.249951 Eh
Thermal correction to Gibbs Free Energy 0.192417 Eh
Sum of electronic and zero-point Energies -1054.623750 Eh
Sum of electronic and thermal Energies -1054.609870 Eh
Sum of electronic and thermal Enthalpies -1054.608926 Eh
Sum of electronic and thermal Free Energies -1054.666459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4929 -1.0276 0.8390 4.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8294 -97.4810 -95.4237 0.4874 -3.2609 -2.0465

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