GENERAL INFO

Title: 000039138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -694.527137673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1920 -1.2153 -1.1094 2.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6704 -99.2900 -105.5694 -6.4401 -1.7867 -2.4867

JOB |

Energies

Energy Value Units
SCF Done: -694.527156530 Eh
Zero-point correction 0.361426 Eh
Thermal correction to Energy 0.378533 Eh
Thermal correction to Enthalpy 0.379477 Eh
Thermal correction to Gibbs Free Energy 0.316802 Eh
Sum of electronic and zero-point Energies -694.165731 Eh
Sum of electronic and thermal Energies -694.148623 Eh
Sum of electronic and thermal Enthalpies -694.147679 Eh
Sum of electronic and thermal Free Energies -694.210354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1954 -1.0577 -1.2570 2.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5773 -98.7916 -106.0752 -6.1020 -2.6551 -1.5435

Report data Creative Commons License
This HTML file Creative Commons License