GENERAL INFO

Title: 000215415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127396
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: -747.426696224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 -0.5291 -1.2611 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6783 -96.2262 -112.7409 17.6653 -3.9794 1.9920

JOB |

Energies

Energy Value Units
SCF Done: -747.426713991 Eh
Zero-point correction 0.335758 Eh
Thermal correction to Energy 0.352285 Eh
Thermal correction to Enthalpy 0.353229 Eh
Thermal correction to Gibbs Free Energy 0.290577 Eh
Sum of electronic and zero-point Energies -747.090956 Eh
Sum of electronic and thermal Energies -747.074429 Eh
Sum of electronic and thermal Enthalpies -747.073485 Eh
Sum of electronic and thermal Free Energies -747.136137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5143 -0.5174 1.2595 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5224 -97.1586 -112.7653 -17.7125 -3.7084 -2.0412

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