GENERAL INFO

Title: 000290535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182557
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: -1495.19131090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 1.2672 0.1440 1.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4105 -155.6322 -159.2968 -10.0700 -8.0808 9.2081

JOB |

Energies

Energy Value Units
SCF Done: -1495.19118436 Eh
Zero-point correction 0.460502 Eh
Thermal correction to Energy 0.487269 Eh
Thermal correction to Enthalpy 0.488213 Eh
Thermal correction to Gibbs Free Energy 0.399518 Eh
Sum of electronic and zero-point Energies -1494.730683 Eh
Sum of electronic and thermal Energies -1494.703916 Eh
Sum of electronic and thermal Enthalpies -1494.702971 Eh
Sum of electronic and thermal Free Energies -1494.791667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2060 1.1212 0.1310 1.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9898 -158.6459 -159.4664 -12.4778 -8.9564 8.1048

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