GENERAL INFO

Title: 000296065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N
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: -639.248959674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 0.1357 -0.7571 0.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0039 -98.7928 -97.3798 -2.4252 -0.0531 -1.6270

JOB |

Energies

Energy Value Units
SCF Done: -639.248949246 Eh
Zero-point correction 0.346599 Eh
Thermal correction to Energy 0.362484 Eh
Thermal correction to Enthalpy 0.363428 Eh
Thermal correction to Gibbs Free Energy 0.302341 Eh
Sum of electronic and zero-point Energies -638.902351 Eh
Sum of electronic and thermal Energies -638.886466 Eh
Sum of electronic and thermal Enthalpies -638.885521 Eh
Sum of electronic and thermal Free Energies -638.946608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 -0.1134 -0.7563 0.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6131 -99.2442 -97.2185 -2.0953 -0.1197 1.6065

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