GENERAL INFO

Title: 000115171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 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: -1204.92418967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4544 0.0003 -0.0004 5.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9276 -117.5427 -110.0041 -0.0010 0.0010 5.5730

JOB |

Energies

Energy Value Units
SCF Done: -1204.92420192 Eh
Zero-point correction 0.227518 Eh
Thermal correction to Energy 0.242783 Eh
Thermal correction to Enthalpy 0.243727 Eh
Thermal correction to Gibbs Free Energy 0.183948 Eh
Sum of electronic and zero-point Energies -1204.696684 Eh
Sum of electronic and thermal Energies -1204.681419 Eh
Sum of electronic and thermal Enthalpies -1204.680475 Eh
Sum of electronic and thermal Free Energies -1204.740254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4543 -0.0001 0.0000 5.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4050 -117.2706 -110.2762 -0.0001 0.0004 -5.7475

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