GENERAL INFO

Title: 000042565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -935.995564721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3054 -2.1526 -0.7932 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1249 -121.4928 -120.3396 5.9603 2.1958 -2.5713

JOB |

Energies

Energy Value Units
SCF Done: -935.995576946 Eh
Zero-point correction 0.359342 Eh
Thermal correction to Energy 0.382568 Eh
Thermal correction to Enthalpy 0.383512 Eh
Thermal correction to Gibbs Free Energy 0.303469 Eh
Sum of electronic and zero-point Energies -935.636235 Eh
Sum of electronic and thermal Energies -935.613009 Eh
Sum of electronic and thermal Enthalpies -935.612065 Eh
Sum of electronic and thermal Free Energies -935.692108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1717 2.3215 0.8597 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3504 -122.4698 -120.5296 -5.9705 -2.2309 -2.9807

Report data Creative Commons License
This HTML file Creative Commons License