GENERAL INFO

Title: 000258675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31ClN4
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: -1572.46388544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 2.2618 1.8230 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8761 -173.1389 -168.2688 3.3975 13.6873 -10.4916

JOB |

Energies

Energy Value Units
SCF Done: -1572.46380950 Eh
Zero-point correction 0.500962 Eh
Thermal correction to Energy 0.526303 Eh
Thermal correction to Enthalpy 0.527248 Eh
Thermal correction to Gibbs Free Energy 0.442205 Eh
Sum of electronic and zero-point Energies -1571.962847 Eh
Sum of electronic and thermal Energies -1571.937506 Eh
Sum of electronic and thermal Enthalpies -1571.936562 Eh
Sum of electronic and thermal Free Energies -1572.021604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2984 2.3574 -1.6049 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0720 -174.5174 -165.2563 -2.4947 10.7458 9.1052

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