GENERAL INFO

Title: 000270618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClN4
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: -1495.18390726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1145 -3.4178 -2.6971 6.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3692 -164.2837 -158.3203 -9.4461 -9.5199 -7.0159

JOB |

Energies

Energy Value Units
SCF Done: -1495.18377875 Eh
Zero-point correction 0.460147 Eh
Thermal correction to Energy 0.487088 Eh
Thermal correction to Enthalpy 0.488032 Eh
Thermal correction to Gibbs Free Energy 0.401360 Eh
Sum of electronic and zero-point Energies -1494.723631 Eh
Sum of electronic and thermal Energies -1494.696691 Eh
Sum of electronic and thermal Enthalpies -1494.695747 Eh
Sum of electronic and thermal Free Energies -1494.782418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7475 3.2817 1.1449 6.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7374 -163.9827 -154.5209 12.6227 4.8307 -1.1342

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