GENERAL INFO

Title: 000141014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2
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: -618.368968486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2790 1.5714 -1.2901 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6801 -95.1140 -93.9366 -0.6930 0.3857 2.1122

JOB |

Energies

Energy Value Units
SCF Done: -618.368740543 Eh
Zero-point correction 0.351111 Eh
Thermal correction to Energy 0.365169 Eh
Thermal correction to Enthalpy 0.366113 Eh
Thermal correction to Gibbs Free Energy 0.311535 Eh
Sum of electronic and zero-point Energies -618.017630 Eh
Sum of electronic and thermal Energies -618.003571 Eh
Sum of electronic and thermal Enthalpies -618.002627 Eh
Sum of electronic and thermal Free Energies -618.057205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2708 -1.7646 1.0127 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6547 -95.8129 -93.3051 0.8798 -0.3372 1.8369

Report data Creative Commons License
This HTML file Creative Commons License