GENERAL INFO

Title: 000063134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1221.91519006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 -3.4218 -1.7689 3.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3268 -140.6398 -117.1160 1.2710 4.0806 -3.0883

JOB |

Energies

Energy Value Units
SCF Done: -1221.91517096 Eh
Zero-point correction 0.222681 Eh
Thermal correction to Energy 0.238160 Eh
Thermal correction to Enthalpy 0.239104 Eh
Thermal correction to Gibbs Free Energy 0.179161 Eh
Sum of electronic and zero-point Energies -1221.692490 Eh
Sum of electronic and thermal Energies -1221.677011 Eh
Sum of electronic and thermal Enthalpies -1221.676067 Eh
Sum of electronic and thermal Free Energies -1221.736010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7647 3.4414 0.9873 3.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1740 -141.4154 -116.8293 9.6268 -3.6684 1.3587

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