GENERAL INFO

Title: 000222435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N
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: -640.437678466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 0.6155 -0.6190 0.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1360 -95.5842 -101.6283 2.7719 -0.4883 1.2587

JOB |

Energies

Energy Value Units
SCF Done: -640.437670026 Eh
Zero-point correction 0.362697 Eh
Thermal correction to Energy 0.382295 Eh
Thermal correction to Enthalpy 0.383239 Eh
Thermal correction to Gibbs Free Energy 0.314203 Eh
Sum of electronic and zero-point Energies -640.074974 Eh
Sum of electronic and thermal Energies -640.055375 Eh
Sum of electronic and thermal Enthalpies -640.054431 Eh
Sum of electronic and thermal Free Energies -640.123467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1171 0.5999 0.6326 0.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1786 -95.4991 -101.7036 -2.7408 -0.5600 -1.1207

Report data Creative Commons License
This HTML file Creative Commons License