GENERAL INFO

Title: 000063111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43998
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: -1221.92482571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 2.0035 -1.4949 2.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6832 -121.6257 -114.0025 6.6670 -9.3344 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -1221.92480325 Eh
Zero-point correction 0.221906 Eh
Thermal correction to Energy 0.237549 Eh
Thermal correction to Enthalpy 0.238493 Eh
Thermal correction to Gibbs Free Energy 0.177098 Eh
Sum of electronic and zero-point Energies -1221.702898 Eh
Sum of electronic and thermal Energies -1221.687254 Eh
Sum of electronic and thermal Enthalpies -1221.686310 Eh
Sum of electronic and thermal Free Energies -1221.747705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 1.8639 1.6495 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0241 -121.7048 -112.0519 -5.1411 -10.1566 0.2984

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