GENERAL INFO

Title: 000286793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClN7O
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: -1654.17258723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2528 -5.1400 3.7716 6.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2525 -157.4187 -170.5335 1.8144 28.2726 -1.9514

JOB |

Energies

Energy Value Units
SCF Done: -1654.17257712 Eh
Zero-point correction 0.393385 Eh
Thermal correction to Energy 0.419606 Eh
Thermal correction to Enthalpy 0.420550 Eh
Thermal correction to Gibbs Free Energy 0.335690 Eh
Sum of electronic and zero-point Energies -1653.779192 Eh
Sum of electronic and thermal Energies -1653.752971 Eh
Sum of electronic and thermal Enthalpies -1653.752027 Eh
Sum of electronic and thermal Free Energies -1653.836887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7361 5.1641 -3.5397 6.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5512 -157.0844 -165.7734 -2.8897 -27.4371 -3.3396

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