GENERAL INFO

Title: 000223467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N5
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: -744.979939042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3897 4.8519 -1.4707 8.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1943 -101.3040 -107.5062 -27.0551 8.4044 1.6032

JOB |

Energies

Energy Value Units
SCF Done: -744.979908012 Eh
Zero-point correction 0.367351 Eh
Thermal correction to Energy 0.388032 Eh
Thermal correction to Enthalpy 0.388976 Eh
Thermal correction to Gibbs Free Energy 0.314169 Eh
Sum of electronic and zero-point Energies -744.612557 Eh
Sum of electronic and thermal Energies -744.591876 Eh
Sum of electronic and thermal Enthalpies -744.590932 Eh
Sum of electronic and thermal Free Energies -744.665739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3624 3.8973 3.2959 8.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4824 -101.2477 -108.2797 22.8817 19.9610 0.7177

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