GENERAL INFO

Title: 000131195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 1 O 2
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: -1285.77392093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1607 1.5796 -1.3656 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3638 -124.2423 -121.3652 -6.7435 3.6091 9.0797

JOB |

Energies

Energy Value Units
SCF Done: -1285.77388436 Eh
Zero-point correction 0.328583 Eh
Thermal correction to Energy 0.347562 Eh
Thermal correction to Enthalpy 0.348506 Eh
Thermal correction to Gibbs Free Energy 0.280194 Eh
Sum of electronic and zero-point Energies -1285.445301 Eh
Sum of electronic and thermal Energies -1285.426323 Eh
Sum of electronic and thermal Enthalpies -1285.425379 Eh
Sum of electronic and thermal Free Energies -1285.493691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1182 -1.6714 -1.3540 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2917 -125.8607 -119.6453 -7.8973 -2.3995 -8.4067

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