GENERAL INFO

Title: 000292431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27N3
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: -751.007081512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8550 2.3146 2.3370 6.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7233 -110.7749 -113.2493 10.0414 5.4309 0.3508

JOB |

Energies

Energy Value Units
SCF Done: -751.007064631 Eh
Zero-point correction 0.397426 Eh
Thermal correction to Energy 0.417271 Eh
Thermal correction to Enthalpy 0.418215 Eh
Thermal correction to Gibbs Free Energy 0.348718 Eh
Sum of electronic and zero-point Energies -750.609639 Eh
Sum of electronic and thermal Energies -750.589794 Eh
Sum of electronic and thermal Enthalpies -750.588850 Eh
Sum of electronic and thermal Free Energies -750.658346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3406 1.9355 -1.0728 6.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2157 -108.1774 -111.7930 -10.6877 2.9097 -2.3278

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