GENERAL INFO

Title: 000068617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43372
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: -1631.72993352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8799 -0.0970 2.0295 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4502 -128.2224 -127.7918 5.2567 -12.5100 1.0941

JOB |

Energies

Energy Value Units
SCF Done: -1631.72980849 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 0.245207 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 0.2675 -1.7585 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9539 -128.6454 -125.5861 -5.0370 10.4346 1.0355

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