GENERAL INFO

Title: 000201219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1244.14252759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9676 1.0952 3.7704 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8692 -117.5569 -114.1004 -17.9861 7.8856 2.4440

JOB |

Energies

Energy Value Units
SCF Done: -1244.14252360 Eh
Zero-point correction 0.254548 Eh
Thermal correction to Energy 0.270979 Eh
Thermal correction to Enthalpy 0.271923 Eh
Thermal correction to Gibbs Free Energy 0.207059 Eh
Sum of electronic and zero-point Energies -1243.887975 Eh
Sum of electronic and thermal Energies -1243.871545 Eh
Sum of electronic and thermal Enthalpies -1243.870601 Eh
Sum of electronic and thermal Free Energies -1243.935465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7639 -3.9905 0.8115 4.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5514 -110.4401 -120.0364 -0.6933 -19.6451 0.3953

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