GENERAL INFO

Title: 000058603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -823.556920243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2558 -0.7711 -1.4820 6.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7934 -111.0038 -118.9793 -2.4892 3.8800 -0.9435

JOB |

Energies

Energy Value Units
SCF Done: -823.556830817 Eh
Zero-point correction 0.343755 Eh
Thermal correction to Energy 0.362072 Eh
Thermal correction to Enthalpy 0.363016 Eh
Thermal correction to Gibbs Free Energy 0.297029 Eh
Sum of electronic and zero-point Energies -823.213076 Eh
Sum of electronic and thermal Energies -823.194759 Eh
Sum of electronic and thermal Enthalpies -823.193815 Eh
Sum of electronic and thermal Free Energies -823.259802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0161 -1.9477 1.3959 6.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1637 -112.2077 -119.3544 2.0323 2.9519 -0.0242

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