GENERAL INFO

Title: 000295081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1169.03368156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7968 -1.7779 -1.7748 2.6355

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5536 -115.5572 -112.2494 3.6512 -2.4355 3.1496

JOB |

Energies

Energy Value Units
SCF Done: -1169.03364468 Eh
Zero-point correction 0.249540 Eh
Thermal correction to Energy 0.266247 Eh
Thermal correction to Enthalpy 0.267192 Eh
Thermal correction to Gibbs Free Energy 0.203222 Eh
Sum of electronic and zero-point Energies -1168.784104 Eh
Sum of electronic and thermal Energies -1168.767397 Eh
Sum of electronic and thermal Enthalpies -1168.766453 Eh
Sum of electronic and thermal Free Energies -1168.830423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9331 2.3439 0.7629 2.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2087 -111.5514 -118.1718 -1.8473 1.6347 -0.1328

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