GENERAL INFO

Title: 000063703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 1
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: -1261.18303008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 2.0488 -1.6529 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5960 -127.6731 -120.7395 7.2052 -8.7958 -0.5254

JOB |

Energies

Energy Value Units
SCF Done: -1261.18298528 Eh
Zero-point correction 0.249285 Eh
Thermal correction to Energy 0.266539 Eh
Thermal correction to Enthalpy 0.267483 Eh
Thermal correction to Gibbs Free Energy 0.203551 Eh
Sum of electronic and zero-point Energies -1260.933700 Eh
Sum of electronic and thermal Energies -1260.916446 Eh
Sum of electronic and thermal Enthalpies -1260.915502 Eh
Sum of electronic and thermal Free Energies -1260.979435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6540 0.4086 2.5659 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8936 -122.0752 -124.3714 4.7601 10.1959 4.4903

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