GENERAL INFO

Title: 000202593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 3
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: -1010.98315199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8193 0.1732 0.6656 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8448 -119.9307 -130.3059 -8.2929 -6.5978 11.8074

JOB |

Energies

Energy Value Units
SCF Done: -1010.98306215 Eh
Zero-point correction 0.352109 Eh
Thermal correction to Energy 0.373797 Eh
Thermal correction to Enthalpy 0.374741 Eh
Thermal correction to Gibbs Free Energy 0.298284 Eh
Sum of electronic and zero-point Energies -1010.630954 Eh
Sum of electronic and thermal Energies -1010.609265 Eh
Sum of electronic and thermal Enthalpies -1010.608321 Eh
Sum of electronic and thermal Free Energies -1010.684778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2314 1.1896 1.4226 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1562 -109.2622 -133.5362 -3.1112 -4.3718 9.8682

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