GENERAL INFO

Title: 000224382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN
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: -1130.72838124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0371 -1.5548 -1.5299 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6044 -105.4560 -113.5449 -2.4514 3.3321 -2.6524

JOB |

Energies

Energy Value Units
SCF Done: -1130.72835283 Eh
Zero-point correction 0.229581 Eh
Thermal correction to Energy 0.244316 Eh
Thermal correction to Enthalpy 0.245261 Eh
Thermal correction to Gibbs Free Energy 0.186935 Eh
Sum of electronic and zero-point Energies -1130.498772 Eh
Sum of electronic and thermal Energies -1130.484036 Eh
Sum of electronic and thermal Enthalpies -1130.483092 Eh
Sum of electronic and thermal Free Energies -1130.541418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0954 0.4083 -2.1413 2.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2429 -105.2184 -112.9635 -5.0539 -2.0164 -2.2316

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