GENERAL INFO

Title: 000213435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO2
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: -1323.79512642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7561 -0.3739 1.1873 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2272 -132.2607 -126.5195 1.8195 8.6566 2.1548

JOB |

Energies

Energy Value Units
SCF Done: -1323.79512544 Eh
Zero-point correction 0.330774 Eh
Thermal correction to Energy 0.351640 Eh
Thermal correction to Enthalpy 0.352584 Eh
Thermal correction to Gibbs Free Energy 0.279039 Eh
Sum of electronic and zero-point Energies -1323.464352 Eh
Sum of electronic and thermal Energies -1323.443485 Eh
Sum of electronic and thermal Enthalpies -1323.442541 Eh
Sum of electronic and thermal Free Energies -1323.516086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3005 1.7106 -0.9607 3.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1111 -133.0726 -127.4165 0.8530 -9.0641 -2.7234

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