GENERAL INFO

Title: 000036321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -784.543975988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8348 -8.1382 -2.6731 9.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1087 -120.4405 -107.9664 4.8604 1.2192 -2.2630

JOB |

Energies

Energy Value Units
SCF Done: -784.543857011 Eh
Zero-point correction 0.335565 Eh
Thermal correction to Energy 0.351983 Eh
Thermal correction to Enthalpy 0.352927 Eh
Thermal correction to Gibbs Free Energy 0.289833 Eh
Sum of electronic and zero-point Energies -784.208292 Eh
Sum of electronic and thermal Energies -784.191874 Eh
Sum of electronic and thermal Enthalpies -784.190930 Eh
Sum of electronic and thermal Free Energies -784.254024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5880 -8.5872 -0.9895 9.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0322 -122.5323 -107.3659 4.6283 0.0496 1.1916

Report data Creative Commons License
This HTML file Creative Commons License