GENERAL INFO

Title: 000261938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N4
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: -766.979885592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 8.6791 0.0442 8.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3957 -125.4413 -113.2497 0.0948 -17.6741 -0.0628

JOB |

Energies

Energy Value Units
SCF Done: -766.979885164 Eh
Zero-point correction 0.380835 Eh
Thermal correction to Energy 0.403829 Eh
Thermal correction to Enthalpy 0.404773 Eh
Thermal correction to Gibbs Free Energy 0.326596 Eh
Sum of electronic and zero-point Energies -766.599051 Eh
Sum of electronic and thermal Energies -766.576057 Eh
Sum of electronic and thermal Enthalpies -766.575112 Eh
Sum of electronic and thermal Free Energies -766.653290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -8.6792 -0.0030 8.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0764 -127.1095 -113.5690 -0.0056 17.6639 -0.0031

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