GENERAL INFO

Title: 000215412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O
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: -898.690493343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1622 1.2939 1.7194 2.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6578 -113.6298 -128.5403 31.7016 14.6356 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -898.690500212 Eh
Zero-point correction 0.348988 Eh
Thermal correction to Energy 0.368034 Eh
Thermal correction to Enthalpy 0.368979 Eh
Thermal correction to Gibbs Free Energy 0.298514 Eh
Sum of electronic and zero-point Energies -898.341512 Eh
Sum of electronic and thermal Energies -898.322466 Eh
Sum of electronic and thermal Enthalpies -898.321522 Eh
Sum of electronic and thermal Free Energies -898.391986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1460 1.2654 -1.7510 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5853 -114.1492 -128.5723 -31.0841 14.9658 -0.0930

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