GENERAL INFO

Title: 000198196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 Cl 1 N 4
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: -1490.43498112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8359 -0.7659 0.8805 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1956 -162.7221 -159.4850 -17.2702 3.3570 -7.4341

JOB |

Energies

Energy Value Units
SCF Done: -1490.43497769 Eh
Zero-point correction 0.377722 Eh
Thermal correction to Energy 0.400372 Eh
Thermal correction to Enthalpy 0.401317 Eh
Thermal correction to Gibbs Free Energy 0.322474 Eh
Sum of electronic and zero-point Energies -1490.057256 Eh
Sum of electronic and thermal Energies -1490.034605 Eh
Sum of electronic and thermal Enthalpies -1490.033661 Eh
Sum of electronic and thermal Free Energies -1490.112503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5464 -3.9013 1.4511 6.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0524 -131.0321 -163.0473 -8.5397 5.5894 0.7330

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