GENERAL INFO

Title: 000039553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -812.182851193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 0.6834 0.1457 0.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3757 -120.9665 -125.8591 3.0410 5.9225 0.1487

JOB |

Energies

Energy Value Units
SCF Done: -812.182674445 Eh
Zero-point correction 0.443897 Eh
Thermal correction to Energy 0.464210 Eh
Thermal correction to Enthalpy 0.465155 Eh
Thermal correction to Gibbs Free Energy 0.394557 Eh
Sum of electronic and zero-point Energies -811.738778 Eh
Sum of electronic and thermal Energies -811.718464 Eh
Sum of electronic and thermal Enthalpies -811.717520 Eh
Sum of electronic and thermal Free Energies -811.788118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 0.6651 0.2092 0.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2466 -121.1847 -125.8512 2.4024 6.1443 0.4968

Report data Creative Commons License
This HTML file Creative Commons License