GENERAL INFO

Title: 000093991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 N 2 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: -1297.09045100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2725 0.7104 -0.0400 2.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3722 -134.3593 -115.0199 8.2406 -1.2449 -0.1814

JOB |

Energies

Energy Value Units
SCF Done: -1297.09048443 Eh
Zero-point correction 0.225930 Eh
Thermal correction to Energy 0.243284 Eh
Thermal correction to Enthalpy 0.244228 Eh
Thermal correction to Gibbs Free Energy 0.180342 Eh
Sum of electronic and zero-point Energies -1296.864554 Eh
Sum of electronic and thermal Energies -1296.847201 Eh
Sum of electronic and thermal Enthalpies -1296.846257 Eh
Sum of electronic and thermal Free Energies -1296.910142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2941 0.5153 0.3759 2.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6028 -126.8101 -121.8979 8.5827 4.2952 -9.0695

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