GENERAL INFO

Title: 000203475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3
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: -745.018299215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4221 -0.0058 0.0085 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2027 -94.6442 -109.2698 0.1247 -0.1944 0.3315

JOB |

Energies

Energy Value Units
SCF Done: -745.018296313 Eh
Zero-point correction 0.290834 Eh
Thermal correction to Energy 0.306005 Eh
Thermal correction to Enthalpy 0.306949 Eh
Thermal correction to Gibbs Free Energy 0.246434 Eh
Sum of electronic and zero-point Energies -744.727462 Eh
Sum of electronic and thermal Energies -744.712291 Eh
Sum of electronic and thermal Enthalpies -744.711347 Eh
Sum of electronic and thermal Free Energies -744.771863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 0.0012 0.0144 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2422 -94.6396 -109.2733 -0.0182 0.0549 -0.2129

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