GENERAL INFO

Title: 000064364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 8
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.64309191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 3.8017 -0.0027 3.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4989 -120.7206 -126.6996 -0.0023 1.3346 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1063.64307430 Eh
Zero-point correction 0.477800 Eh
Thermal correction to Energy 0.497450 Eh
Thermal correction to Enthalpy 0.498395 Eh
Thermal correction to Gibbs Free Energy 0.429255 Eh
Sum of electronic and zero-point Energies -1063.165274 Eh
Sum of electronic and thermal Energies -1063.145624 Eh
Sum of electronic and thermal Enthalpies -1063.144680 Eh
Sum of electronic and thermal Free Energies -1063.213819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.6244 0.0003 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
12.4465 -120.8577 -126.6475 0.0004 -3.0054 -0.0029

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