GENERAL INFO

Title: 000216553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2
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: -1112.26100197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9737 2.8455 1.0201 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1659 -103.4380 -108.6217 3.5980 -2.9048 -1.5129

JOB |

Energies

Energy Value Units
SCF Done: -1112.26101271 Eh
Zero-point correction 0.277624 Eh
Thermal correction to Energy 0.294674 Eh
Thermal correction to Enthalpy 0.295618 Eh
Thermal correction to Gibbs Free Energy 0.231288 Eh
Sum of electronic and zero-point Energies -1111.983389 Eh
Sum of electronic and thermal Energies -1111.966339 Eh
Sum of electronic and thermal Enthalpies -1111.965395 Eh
Sum of electronic and thermal Free Energies -1112.029724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1461 1.9435 -2.1551 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0861 -104.3609 -108.3009 -3.7503 -1.4137 -0.9422

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