GENERAL INFO

Title: 000207163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClN3O
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: -1280.74003688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4547 -0.1210 -1.1394 1.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1106 -115.6484 -125.3662 -18.5894 1.1986 5.2157

JOB |

Energies

Energy Value Units
SCF Done: -1280.74004491 Eh
Zero-point correction 0.302899 Eh
Thermal correction to Energy 0.323067 Eh
Thermal correction to Enthalpy 0.324011 Eh
Thermal correction to Gibbs Free Energy 0.251487 Eh
Sum of electronic and zero-point Energies -1280.437146 Eh
Sum of electronic and thermal Energies -1280.416978 Eh
Sum of electronic and thermal Enthalpies -1280.416034 Eh
Sum of electronic and thermal Free Energies -1280.488558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4133 0.2292 1.1392 1.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0424 -112.9671 -126.2510 16.7831 -3.5548 4.9235

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