GENERAL INFO

Title: 000290317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2
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: -1264.50215068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2872 0.8360 0.6763 1.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5193 -129.8960 -126.2567 -2.2834 4.7363 0.1924

JOB |

Energies

Energy Value Units
SCF Done: -1264.50214140 Eh
Zero-point correction 0.302448 Eh
Thermal correction to Energy 0.320981 Eh
Thermal correction to Enthalpy 0.321925 Eh
Thermal correction to Gibbs Free Energy 0.253012 Eh
Sum of electronic and zero-point Energies -1264.199694 Eh
Sum of electronic and thermal Energies -1264.181160 Eh
Sum of electronic and thermal Enthalpies -1264.180216 Eh
Sum of electronic and thermal Free Energies -1264.249129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2744 1.0645 0.1755 1.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3863 -129.1871 -127.4316 0.5432 5.0991 1.6357

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