GENERAL INFO

Title: 000258985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3
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: -747.389107799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 1.2476 3.6063 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1515 -104.2090 -116.3243 -8.7820 -14.5886 -9.8079

JOB |

Energies

Energy Value Units
SCF Done: -747.389128447 Eh
Zero-point correction 0.330966 Eh
Thermal correction to Energy 0.349379 Eh
Thermal correction to Enthalpy 0.350323 Eh
Thermal correction to Gibbs Free Energy 0.283489 Eh
Sum of electronic and zero-point Energies -747.058163 Eh
Sum of electronic and thermal Energies -747.039750 Eh
Sum of electronic and thermal Enthalpies -747.038805 Eh
Sum of electronic and thermal Free Energies -747.105639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 1.3756 -3.5528 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0320 -99.2231 -122.1859 -1.9238 16.1464 3.4816

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