GENERAL INFO

Title: 000213565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N5
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: -1048.31776448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6058 0.6424 -0.3251 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1127 -129.6651 -151.9810 5.4527 5.4435 5.2523

JOB |

Energies

Energy Value Units
SCF Done: -1048.31780105 Eh
Zero-point correction 0.395576 Eh
Thermal correction to Energy 0.417976 Eh
Thermal correction to Enthalpy 0.418920 Eh
Thermal correction to Gibbs Free Energy 0.339183 Eh
Sum of electronic and zero-point Energies -1047.922225 Eh
Sum of electronic and thermal Energies -1047.899825 Eh
Sum of electronic and thermal Enthalpies -1047.898881 Eh
Sum of electronic and thermal Free Energies -1047.978618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7199 0.1269 -0.3502 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6203 -127.3126 -152.6216 0.1013 3.7306 5.1232

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