GENERAL INFO

Title: 000013756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9764
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: -1296.96765061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3947 -2.2860 2.2767 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0157 -140.5735 -119.5041 -6.2393 5.7485 12.5496

JOB |

Energies

Energy Value Units
SCF Done: -1296.96768140 Eh
Zero-point correction 0.225452 Eh
Thermal correction to Energy 0.241614 Eh
Thermal correction to Enthalpy 0.242558 Eh
Thermal correction to Gibbs Free Energy 0.181459 Eh
Sum of electronic and zero-point Energies -1296.742230 Eh
Sum of electronic and thermal Energies -1296.726068 Eh
Sum of electronic and thermal Enthalpies -1296.725123 Eh
Sum of electronic and thermal Free Energies -1296.786223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 -3.9098 -2.4254 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9107 -130.7476 -121.5122 -15.4521 -5.7331 -14.6114

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