GENERAL INFO

Title: 000219866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N5
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: -1163.65503960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7737 -0.6820 0.9628 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2439 -163.3293 -158.6900 3.1902 -4.6154 -4.6928

JOB |

Energies

Energy Value Units
SCF Done: -1163.65504212 Eh
Zero-point correction 0.433142 Eh
Thermal correction to Energy 0.458144 Eh
Thermal correction to Enthalpy 0.459088 Eh
Thermal correction to Gibbs Free Energy 0.376512 Eh
Sum of electronic and zero-point Energies -1163.221900 Eh
Sum of electronic and thermal Energies -1163.196898 Eh
Sum of electronic and thermal Enthalpies -1163.195954 Eh
Sum of electronic and thermal Free Energies -1163.278531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7722 -1.1677 -0.1905 3.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6327 -156.7109 -165.3193 -5.4855 -0.8205 2.8731

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