GENERAL INFO

Title: 000297083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189233
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: -898.608145717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1883 1.0394 0.1485 3.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0274 -125.7450 -125.8427 -12.9446 -2.4639 1.3118

JOB |

Energies

Energy Value Units
SCF Done: -898.608157650 Eh
Zero-point correction 0.348951 Eh
Thermal correction to Energy 0.368407 Eh
Thermal correction to Enthalpy 0.369351 Eh
Thermal correction to Gibbs Free Energy 0.300309 Eh
Sum of electronic and zero-point Energies -898.259207 Eh
Sum of electronic and thermal Energies -898.239751 Eh
Sum of electronic and thermal Enthalpies -898.238806 Eh
Sum of electronic and thermal Free Energies -898.307849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2166 0.9512 -0.1324 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0823 -126.5752 -125.8528 12.5741 -2.6540 -1.1099

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