GENERAL INFO

Title: 000215322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -899.053020978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6644 -3.7329 0.5222 6.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4067 -107.0941 -114.7697 17.0532 4.1725 6.7577

JOB |

Energies

Energy Value Units
SCF Done: -899.052882780 Eh
Zero-point correction 0.364464 Eh
Thermal correction to Energy 0.383150 Eh
Thermal correction to Enthalpy 0.384094 Eh
Thermal correction to Gibbs Free Energy 0.316918 Eh
Sum of electronic and zero-point Energies -898.688418 Eh
Sum of electronic and thermal Energies -898.669733 Eh
Sum of electronic and thermal Enthalpies -898.668788 Eh
Sum of electronic and thermal Free Energies -898.735965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8094 -3.4793 0.2826 5.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8019 -109.3601 -113.3966 14.8053 5.4630 7.1104

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