GENERAL INFO

Title: 000216520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19ClN2
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: -1151.51861224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4817 -2.3308 -1.3804 4.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1954 -108.1477 -115.7336 8.0740 -7.3959 -0.9406

JOB |

Energies

Energy Value Units
SCF Done: -1151.51865995 Eh
Zero-point correction 0.304860 Eh
Thermal correction to Energy 0.323641 Eh
Thermal correction to Enthalpy 0.324585 Eh
Thermal correction to Gibbs Free Energy 0.256291 Eh
Sum of electronic and zero-point Energies -1151.213800 Eh
Sum of electronic and thermal Energies -1151.195019 Eh
Sum of electronic and thermal Enthalpies -1151.194075 Eh
Sum of electronic and thermal Free Energies -1151.262368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5810 1.7835 -1.8597 4.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1379 -109.1727 -115.1322 9.5475 4.6545 -0.6509

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