GENERAL INFO

Title: 000261713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O2
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: -1122.45397401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7076 0.8383 -3.8648 5.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8143 -128.0976 -138.2704 13.8633 -12.8145 -3.9370

JOB |

Energies

Energy Value Units
SCF Done: -1122.45389170 Eh
Zero-point correction 0.391693 Eh
Thermal correction to Energy 0.414754 Eh
Thermal correction to Enthalpy 0.415698 Eh
Thermal correction to Gibbs Free Energy 0.335008 Eh
Sum of electronic and zero-point Energies -1122.062198 Eh
Sum of electronic and thermal Energies -1122.039138 Eh
Sum of electronic and thermal Enthalpies -1122.038194 Eh
Sum of electronic and thermal Free Energies -1122.118884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3985 1.0892 -4.0789 5.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3940 -131.1721 -139.8041 16.8784 -14.3362 -1.9906

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