GENERAL INFO

Title: 000028645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 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: -1265.67390403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 -4.0848 -1.1202 4.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5401 -132.3176 -130.8689 -6.4899 -6.2581 -5.9974

JOB |

Energies

Energy Value Units
SCF Done: -1265.67377908 Eh
Zero-point correction 0.327421 Eh
Thermal correction to Energy 0.344998 Eh
Thermal correction to Enthalpy 0.345942 Eh
Thermal correction to Gibbs Free Energy 0.282318 Eh
Sum of electronic and zero-point Energies -1265.346358 Eh
Sum of electronic and thermal Energies -1265.328781 Eh
Sum of electronic and thermal Enthalpies -1265.327837 Eh
Sum of electronic and thermal Free Energies -1265.391461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6778 -4.2076 0.7346 4.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1845 -131.2628 -130.0010 7.5323 -5.5272 5.3096

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