GENERAL INFO

Title: 000240313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N5O2
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: -1008.23215084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9233 4.9464 0.0637 6.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5048 -131.8852 -130.0917 -12.4429 -5.4738 1.0031

JOB |

Energies

Energy Value Units
SCF Done: -1008.23208779 Eh
Zero-point correction 0.376721 Eh
Thermal correction to Energy 0.397109 Eh
Thermal correction to Enthalpy 0.398054 Eh
Thermal correction to Gibbs Free Energy 0.327091 Eh
Sum of electronic and zero-point Energies -1007.855367 Eh
Sum of electronic and thermal Energies -1007.834978 Eh
Sum of electronic and thermal Enthalpies -1007.834034 Eh
Sum of electronic and thermal Free Energies -1007.904997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9256 -4.8423 1.0009 6.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9319 -132.1450 -130.8405 -11.8836 6.7841 0.1225

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