GENERAL INFO

Title: 000003428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 31 N 7
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: -857.943522369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 3.3693 -2.3345 4.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8321 -105.8489 -116.3963 -10.5534 7.1850 1.9311

JOB |

Energies

Energy Value Units
SCF Done: -857.943480338 Eh
Zero-point correction 0.447298 Eh
Thermal correction to Energy 0.472003 Eh
Thermal correction to Enthalpy 0.472947 Eh
Thermal correction to Gibbs Free Energy 0.388946 Eh
Sum of electronic and zero-point Energies -857.496183 Eh
Sum of electronic and thermal Energies -857.471478 Eh
Sum of electronic and thermal Enthalpies -857.470534 Eh
Sum of electronic and thermal Free Energies -857.554534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3687 3.8216 -1.4836 4.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9067 -106.8111 -115.3370 -11.7695 4.1620 4.4918

Report data Creative Commons License
This HTML file Creative Commons License