GENERAL INFO

Title: 000040863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27772
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: -638.053865145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 -0.1000 0.3251 0.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8428 -91.8670 -97.5615 -1.3611 0.3092 -1.5095

JOB |

Energies

Energy Value Units
SCF Done: -638.053857784 Eh
Zero-point correction 0.323757 Eh
Thermal correction to Energy 0.338414 Eh
Thermal correction to Enthalpy 0.339358 Eh
Thermal correction to Gibbs Free Energy 0.283809 Eh
Sum of electronic and zero-point Energies -637.730101 Eh
Sum of electronic and thermal Energies -637.715444 Eh
Sum of electronic and thermal Enthalpies -637.714499 Eh
Sum of electronic and thermal Free Energies -637.770049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 0.1085 -0.3217 0.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7342 -91.9729 -97.6042 1.6232 -0.3841 -1.4189

Report data Creative Commons License
This HTML file Creative Commons License