GENERAL INFO

Title: 000002997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2216
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: -1221.90302508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2599 -3.2886 -0.5192 3.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7547 -138.3266 -113.0151 8.5626 2.7518 8.8837

JOB |

Energies

Energy Value Units
SCF Done: -1221.90301981 Eh
Zero-point correction 0.223372 Eh
Thermal correction to Energy 0.238558 Eh
Thermal correction to Enthalpy 0.239503 Eh
Thermal correction to Gibbs Free Energy 0.180167 Eh
Sum of electronic and zero-point Energies -1221.679648 Eh
Sum of electronic and thermal Energies -1221.664461 Eh
Sum of electronic and thermal Enthalpies -1221.663517 Eh
Sum of electronic and thermal Free Energies -1221.722852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1023 -3.0846 0.6513 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6311 -142.0395 -112.2475 3.4810 5.0834 -6.7806

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