GENERAL INFO

Title: 000094626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3 O 1
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: -898.635905160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9001 0.6001 0.5248 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9504 -118.4154 -122.8122 10.6176 2.0548 -11.1402

JOB |

Energies

Energy Value Units
SCF Done: -898.635859265 Eh
Zero-point correction 0.345878 Eh
Thermal correction to Energy 0.366917 Eh
Thermal correction to Enthalpy 0.367861 Eh
Thermal correction to Gibbs Free Energy 0.293719 Eh
Sum of electronic and zero-point Energies -898.289982 Eh
Sum of electronic and thermal Energies -898.268942 Eh
Sum of electronic and thermal Enthalpies -898.267998 Eh
Sum of electronic and thermal Free Energies -898.342140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8938 0.2832 -0.7687 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4971 -109.1655 -131.6547 -7.4844 7.5267 2.2445

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