GENERAL INFO

Title: 000141057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6
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: -913.141937553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0041 1.1497 1.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4780 -123.5086 -127.0305 -0.0004 -0.0246 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -913.141967568 Eh
Zero-point correction 0.376379 Eh
Thermal correction to Energy 0.397373 Eh
Thermal correction to Enthalpy 0.398318 Eh
Thermal correction to Gibbs Free Energy 0.329125 Eh
Sum of electronic and zero-point Energies -912.765589 Eh
Sum of electronic and thermal Energies -912.744594 Eh
Sum of electronic and thermal Enthalpies -912.743650 Eh
Sum of electronic and thermal Free Energies -912.812842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -0.0050 -1.1497 1.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4803 -123.5065 -126.9569 0.0079 0.0183 0.0221

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