GENERAL INFO

Title: 000200514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1
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: -638.024856908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 -0.1637 -0.1826 0.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4079 -98.8452 -94.0460 1.7860 0.6562 -3.7897

JOB |

Energies

Energy Value Units
SCF Done: -638.024788909 Eh
Zero-point correction 0.322925 Eh
Thermal correction to Energy 0.338358 Eh
Thermal correction to Enthalpy 0.339302 Eh
Thermal correction to Gibbs Free Energy 0.279491 Eh
Sum of electronic and zero-point Energies -637.701864 Eh
Sum of electronic and thermal Energies -637.686431 Eh
Sum of electronic and thermal Enthalpies -637.685486 Eh
Sum of electronic and thermal Free Energies -637.745298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3721 -0.1969 0.2330 0.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8387 -98.1194 -95.2329 -0.8967 0.1810 4.4737

Report data Creative Commons License
This HTML file Creative Commons License