GENERAL INFO

Title: 000216552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126408
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: -1151.51858148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4237 -3.9130 -1.4980 6.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0385 -110.4245 -112.7527 -1.1350 -6.4765 2.7797

JOB |

Energies

Energy Value Units
SCF Done: -1151.51854652 Eh
Zero-point correction 0.304667 Eh
Thermal correction to Energy 0.323469 Eh
Thermal correction to Enthalpy 0.324413 Eh
Thermal correction to Gibbs Free Energy 0.255865 Eh
Sum of electronic and zero-point Energies -1151.213880 Eh
Sum of electronic and thermal Energies -1151.195077 Eh
Sum of electronic and thermal Enthalpies -1151.194133 Eh
Sum of electronic and thermal Free Energies -1151.262681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1131 3.2521 -0.6418 6.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0322 -106.3720 -115.0582 1.9082 4.4329 1.1179

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