GENERAL INFO

Title: 000206211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.19901854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -3.5462 -0.7965 3.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4621 -120.0415 -125.3711 8.2818 3.7739 1.5984

JOB |

Energies

Energy Value Units
SCF Done: -1282.19904178 Eh
Zero-point correction 0.260047 Eh
Thermal correction to Energy 0.277550 Eh
Thermal correction to Enthalpy 0.278494 Eh
Thermal correction to Gibbs Free Energy 0.214268 Eh
Sum of electronic and zero-point Energies -1281.938994 Eh
Sum of electronic and thermal Energies -1281.921492 Eh
Sum of electronic and thermal Enthalpies -1281.920547 Eh
Sum of electronic and thermal Free Energies -1281.984774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0996 3.5586 -0.7319 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8439 -119.3277 -125.8840 9.7980 -3.0035 -1.0231

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