GENERAL INFO

Title: 000279612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O2
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: -973.862193086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3012 2.2050 0.2951 4.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8918 -125.8383 -132.5102 12.6337 2.7976 -0.1945

JOB |

Energies

Energy Value Units
SCF Done: -973.862098428 Eh
Zero-point correction 0.354026 Eh
Thermal correction to Energy 0.374299 Eh
Thermal correction to Enthalpy 0.375243 Eh
Thermal correction to Gibbs Free Energy 0.303145 Eh
Sum of electronic and zero-point Energies -973.508073 Eh
Sum of electronic and thermal Energies -973.487800 Eh
Sum of electronic and thermal Enthalpies -973.486856 Eh
Sum of electronic and thermal Free Energies -973.558953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1288 2.5296 0.0337 4.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9588 -124.0478 -132.2693 14.4191 1.1181 -1.0044

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