GENERAL INFO

Title: 000296072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO
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: -1247.52803650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2377 0.6633 1.6540 1.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4215 -117.1275 -129.2414 1.7005 -4.4596 5.5188

JOB |

Energies

Energy Value Units
SCF Done: -1247.52805591 Eh
Zero-point correction 0.307463 Eh
Thermal correction to Energy 0.326323 Eh
Thermal correction to Enthalpy 0.327267 Eh
Thermal correction to Gibbs Free Energy 0.255167 Eh
Sum of electronic and zero-point Energies -1247.220593 Eh
Sum of electronic and thermal Energies -1247.201733 Eh
Sum of electronic and thermal Enthalpies -1247.200789 Eh
Sum of electronic and thermal Free Energies -1247.272889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1553 1.0482 -1.4528 1.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6993 -115.7610 -131.4795 -0.6394 -5.2241 -1.0765

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