GENERAL INFO

Title: 000285509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2O
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: -1341.99491809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0272 2.0431 -1.2677 3.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2063 -141.7896 -127.4997 11.1105 9.8620 -6.4740

JOB |

Energies

Energy Value Units
SCF Done: -1341.99485425 Eh
Zero-point correction 0.352010 Eh
Thermal correction to Energy 0.372325 Eh
Thermal correction to Enthalpy 0.373269 Eh
Thermal correction to Gibbs Free Energy 0.301008 Eh
Sum of electronic and zero-point Energies -1341.642844 Eh
Sum of electronic and thermal Energies -1341.622529 Eh
Sum of electronic and thermal Enthalpies -1341.621585 Eh
Sum of electronic and thermal Free Energies -1341.693846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3826 1.3392 -1.5553 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3268 -134.8423 -125.4206 11.0024 9.4414 -1.9160

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