GENERAL INFO

Title: 000256890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO
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: -1207.05876691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5099 -1.4423 -0.3288 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5535 -117.2499 -111.5158 2.9358 -1.7025 5.2862

JOB |

Energies

Energy Value Units
SCF Done: -1207.05878729 Eh
Zero-point correction 0.256229 Eh
Thermal correction to Energy 0.272961 Eh
Thermal correction to Enthalpy 0.273905 Eh
Thermal correction to Gibbs Free Energy 0.210244 Eh
Sum of electronic and zero-point Energies -1206.802558 Eh
Sum of electronic and thermal Energies -1206.785826 Eh
Sum of electronic and thermal Enthalpies -1206.784882 Eh
Sum of electronic and thermal Free Energies -1206.848543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7077 1.2436 -0.0776 2.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1360 -116.6209 -113.0095 4.7082 0.8997 -5.9666

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