GENERAL INFO

Title: 000072442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 5
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: -1084.96886297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 -5.1763 -1.7790 5.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3794 -142.3849 -127.5301 22.2898 4.6788 -9.6831

JOB |

Energies

Energy Value Units
SCF Done: -1084.96886186 Eh
Zero-point correction 0.346437 Eh
Thermal correction to Energy 0.367940 Eh
Thermal correction to Enthalpy 0.368884 Eh
Thermal correction to Gibbs Free Energy 0.294670 Eh
Sum of electronic and zero-point Energies -1084.622425 Eh
Sum of electronic and thermal Energies -1084.600922 Eh
Sum of electronic and thermal Enthalpies -1084.599978 Eh
Sum of electronic and thermal Free Energies -1084.674192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 -5.3382 1.2054 5.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0546 -146.0024 -125.4245 -22.9937 1.9846 7.3576

Report data Creative Commons License
This HTML file Creative Commons License