GENERAL INFO

Title: 000161776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101527
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: -898.719478223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 -0.5078 4.5096 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3703 -112.3293 -132.1493 5.3118 17.8699 5.2078

JOB |

Energies

Energy Value Units
SCF Done: -898.719490653 Eh
Zero-point correction 0.352684 Eh
Thermal correction to Energy 0.370961 Eh
Thermal correction to Enthalpy 0.371905 Eh
Thermal correction to Gibbs Free Energy 0.305910 Eh
Sum of electronic and zero-point Energies -898.366807 Eh
Sum of electronic and thermal Energies -898.348529 Eh
Sum of electronic and thermal Enthalpies -898.347585 Eh
Sum of electronic and thermal Free Energies -898.413581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3914 0.4333 -4.5098 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9367 -112.3853 -132.3255 -5.3459 -17.2751 5.1064

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