GENERAL INFO

Title: 000005203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 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: -1631.72993341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8800 -0.0976 2.0295 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4489 -128.2243 -127.7912 5.2571 -12.5099 1.0966

JOB |

Energies

Energy Value Units
SCF Done: -1631.72980844 Eh
Zero-point correction 0.294291 Eh
Thermal correction to Energy 0.312554 Eh
Thermal correction to Enthalpy 0.313498 Eh
Thermal correction to Gibbs Free Energy 0.245208 Eh
Sum of electronic and zero-point Energies -1631.435517 Eh
Sum of electronic and thermal Energies -1631.417255 Eh
Sum of electronic and thermal Enthalpies -1631.416311 Eh
Sum of electronic and thermal Free Energies -1631.484601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0022 0.2673 -1.7585 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9539 -128.6452 -125.5863 -5.0357 10.4351 1.0360

Report data Creative Commons License
This HTML file Creative Commons License