GENERAL INFO

Title: 000027259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18638
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: -860.599598773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3198 4.6136 0.3209 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3948 -126.1828 -118.3238 -4.2680 1.1571 -4.1849

JOB |

Energies

Energy Value Units
SCF Done: -860.599574809 Eh
Zero-point correction 0.341849 Eh
Thermal correction to Energy 0.360650 Eh
Thermal correction to Enthalpy 0.361594 Eh
Thermal correction to Gibbs Free Energy 0.294579 Eh
Sum of electronic and zero-point Energies -860.257725 Eh
Sum of electronic and thermal Energies -860.238925 Eh
Sum of electronic and thermal Enthalpies -860.237981 Eh
Sum of electronic and thermal Free Energies -860.304996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4992 -4.4294 0.4320 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9709 -126.4116 -118.5120 -3.7812 -1.3289 4.3028

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