GENERAL INFO

Title: 000208376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -860.610295488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4933 1.0277 -1.3106 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0736 -110.2400 -122.1207 -10.1599 2.4785 3.7527

JOB |

Energies

Energy Value Units
SCF Done: -860.610281863 Eh
Zero-point correction 0.340985 Eh
Thermal correction to Energy 0.361087 Eh
Thermal correction to Enthalpy 0.362031 Eh
Thermal correction to Gibbs Free Energy 0.289620 Eh
Sum of electronic and zero-point Energies -860.269297 Eh
Sum of electronic and thermal Energies -860.249195 Eh
Sum of electronic and thermal Enthalpies -860.248251 Eh
Sum of electronic and thermal Free Energies -860.320662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4320 -0.9599 1.4674 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0043 -109.9876 -122.8218 9.7844 -2.6074 3.3747

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