GENERAL INFO

Title: 000198234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120460
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: -1244.16937584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4629 0.9965 1.9302 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7214 -127.7207 -117.0979 0.7624 -10.2643 0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1244.16933738 Eh
Zero-point correction 0.254517 Eh
Thermal correction to Energy 0.271967 Eh
Thermal correction to Enthalpy 0.272911 Eh
Thermal correction to Gibbs Free Energy 0.205276 Eh
Sum of electronic and zero-point Energies -1243.914821 Eh
Sum of electronic and thermal Energies -1243.897371 Eh
Sum of electronic and thermal Enthalpies -1243.896426 Eh
Sum of electronic and thermal Free Energies -1243.964061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3756 -1.3306 -1.9288 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7947 -128.0804 -117.3965 0.4757 10.5208 0.8018

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