GENERAL INFO

Title: 000242625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N5
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: -936.465522588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 -4.3091 -3.2659 5.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9528 -142.7265 -139.3506 -4.9586 6.5317 -11.6308

JOB |

Energies

Energy Value Units
SCF Done: -936.465484500 Eh
Zero-point correction 0.419277 Eh
Thermal correction to Energy 0.443091 Eh
Thermal correction to Enthalpy 0.444035 Eh
Thermal correction to Gibbs Free Energy 0.363490 Eh
Sum of electronic and zero-point Energies -936.046207 Eh
Sum of electronic and thermal Energies -936.022393 Eh
Sum of electronic and thermal Enthalpies -936.021449 Eh
Sum of electronic and thermal Free Energies -936.101995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 4.5052 3.4282 5.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0836 -143.2958 -139.3749 -0.5752 -9.5512 -10.5707

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