GENERAL INFO

Title: 000184946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2 O 1
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: -1264.72287213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1925 -4.6968 3.7479 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5840 -139.9515 -123.4513 -2.7310 -5.2494 -1.8867

JOB |

Energies

Energy Value Units
SCF Done: -1264.72284190 Eh
Zero-point correction 0.314410 Eh
Thermal correction to Energy 0.334218 Eh
Thermal correction to Enthalpy 0.335162 Eh
Thermal correction to Gibbs Free Energy 0.264152 Eh
Sum of electronic and zero-point Energies -1264.408432 Eh
Sum of electronic and thermal Energies -1264.388624 Eh
Sum of electronic and thermal Enthalpies -1264.387680 Eh
Sum of electronic and thermal Free Energies -1264.458690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6553 -4.5273 3.6566 6.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2952 -140.4371 -121.1744 -4.0697 -3.6671 -0.5287

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