GENERAL INFO

Title: 000226104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H10ClNO2
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: -1393.98571520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2787 1.6803 -4.0192 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0745 -142.4178 -144.4530 0.5778 4.1922 1.1110

JOB |

Energies

Energy Value Units
SCF Done: -1393.98571508 Eh
Zero-point correction 0.233642 Eh
Thermal correction to Energy 0.251166 Eh
Thermal correction to Enthalpy 0.252111 Eh
Thermal correction to Gibbs Free Energy 0.186737 Eh
Sum of electronic and zero-point Energies -1393.752073 Eh
Sum of electronic and thermal Energies -1393.734549 Eh
Sum of electronic and thermal Enthalpies -1393.733604 Eh
Sum of electronic and thermal Free Energies -1393.798978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8216 -4.2868 0.0017 4.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3906 -141.7197 -142.0066 9.9325 -0.0130 -0.0091

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