GENERAL INFO

Title: 000159191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 4
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: -1049.26156519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 -2.3935 1.9159 3.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2667 -124.2964 -132.5670 5.8740 12.6089 2.3661

JOB |

Energies

Energy Value Units
SCF Done: -1049.26156949 Eh
Zero-point correction 0.375175 Eh
Thermal correction to Energy 0.396388 Eh
Thermal correction to Enthalpy 0.397332 Eh
Thermal correction to Gibbs Free Energy 0.324252 Eh
Sum of electronic and zero-point Energies -1048.886394 Eh
Sum of electronic and thermal Energies -1048.865182 Eh
Sum of electronic and thermal Enthalpies -1048.864237 Eh
Sum of electronic and thermal Free Energies -1048.937318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 -2.3576 1.9505 3.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4632 -124.3904 -132.4255 6.7065 12.0154 2.2581

Report data Creative Commons License
This HTML file Creative Commons License