GENERAL INFO

Title: 000048214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 2
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: -1052.68101473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6205 0.6490 0.5147 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2361 -91.3895 -88.7616 -0.8381 0.2902 6.2725

JOB |

Energies

Energy Value Units
SCF Done: -1052.68099601 Eh
Zero-point correction 0.202784 Eh
Thermal correction to Energy 0.217218 Eh
Thermal correction to Enthalpy 0.218162 Eh
Thermal correction to Gibbs Free Energy 0.159042 Eh
Sum of electronic and zero-point Energies -1052.478212 Eh
Sum of electronic and thermal Energies -1052.463778 Eh
Sum of electronic and thermal Enthalpies -1052.462834 Eh
Sum of electronic and thermal Free Energies -1052.521954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6221 -0.4792 0.6705 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0507 -93.7671 -86.2580 -0.9966 0.2920 -5.3141

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