GENERAL INFO

Title: 000039416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1325.02952240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1533 3.8179 1.2955 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4426 -135.6570 -135.2273 -1.1671 1.6849 3.6772

JOB |

Energies

Energy Value Units
SCF Done: -1325.02950939 Eh
Zero-point correction 0.356031 Eh
Thermal correction to Energy 0.377120 Eh
Thermal correction to Enthalpy 0.378064 Eh
Thermal correction to Gibbs Free Energy 0.302585 Eh
Sum of electronic and zero-point Energies -1324.673478 Eh
Sum of electronic and thermal Energies -1324.652389 Eh
Sum of electronic and thermal Enthalpies -1324.651445 Eh
Sum of electronic and thermal Free Energies -1324.726925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3737 3.6988 -1.0656 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2642 -134.6056 -135.6396 0.7132 1.9280 -3.6652

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