GENERAL INFO

Title: 000295238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185615
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: -1169.03553651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6730 3.5273 -0.2141 3.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1325 -107.2699 -116.5732 -4.0801 -1.0472 2.5048

JOB |

Energies

Energy Value Units
SCF Done: -1169.03552925 Eh
Zero-point correction 0.249256 Eh
Thermal correction to Energy 0.265327 Eh
Thermal correction to Enthalpy 0.266272 Eh
Thermal correction to Gibbs Free Energy 0.204059 Eh
Sum of electronic and zero-point Energies -1168.786274 Eh
Sum of electronic and thermal Energies -1168.770202 Eh
Sum of electronic and thermal Enthalpies -1168.769258 Eh
Sum of electronic and thermal Free Energies -1168.831470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 3.5711 0.3527 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2216 -107.3302 -116.7676 5.2567 -0.6842 -2.2544

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