GENERAL INFO

Title: 000213425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO2
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: -1284.54169805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7585 3.1663 0.7330 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1214 -127.5377 -122.3949 -8.4662 6.9014 6.7842

JOB |

Energies

Energy Value Units
SCF Done: -1284.54162793 Eh
Zero-point correction 0.302359 Eh
Thermal correction to Energy 0.322209 Eh
Thermal correction to Enthalpy 0.323153 Eh
Thermal correction to Gibbs Free Energy 0.250507 Eh
Sum of electronic and zero-point Energies -1284.239269 Eh
Sum of electronic and thermal Energies -1284.219419 Eh
Sum of electronic and thermal Enthalpies -1284.218475 Eh
Sum of electronic and thermal Free Energies -1284.291121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 0.9728 -0.9361 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0266 -114.4750 -120.8540 -1.1625 8.2944 3.1483

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