GENERAL INFO

Title: 000290379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClNO
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: -1170.20439664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9173 0.7390 -1.0925 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0306 -108.8598 -116.0391 4.0348 -8.4472 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -1170.20438296 Eh
Zero-point correction 0.273612 Eh
Thermal correction to Energy 0.290282 Eh
Thermal correction to Enthalpy 0.291226 Eh
Thermal correction to Gibbs Free Energy 0.227117 Eh
Sum of electronic and zero-point Energies -1169.930771 Eh
Sum of electronic and thermal Energies -1169.914101 Eh
Sum of electronic and thermal Enthalpies -1169.913157 Eh
Sum of electronic and thermal Free Energies -1169.977266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8852 0.1908 1.3740 3.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4510 -109.7499 -114.5353 0.0598 -8.9793 2.1749

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