GENERAL INFO

Title: 000014409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 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: -1396.12198547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6131 -1.2997 -1.6364 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6289 -159.5266 -141.4692 -8.5531 -4.4620 3.0309

JOB |

Energies

Energy Value Units
SCF Done: -1396.12199813 Eh
Zero-point correction 0.345649 Eh
Thermal correction to Energy 0.366981 Eh
Thermal correction to Enthalpy 0.367925 Eh
Thermal correction to Gibbs Free Energy 0.293488 Eh
Sum of electronic and zero-point Energies -1395.776349 Eh
Sum of electronic and thermal Energies -1395.755017 Eh
Sum of electronic and thermal Enthalpies -1395.754073 Eh
Sum of electronic and thermal Free Energies -1395.828510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7227 1.3045 1.5868 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3210 -158.6165 -141.3138 11.5591 4.8337 3.7725

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