GENERAL INFO

Title: 000036357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 4 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: -1182.83282766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0500 -0.5340 2.0456 7.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1176 -150.2164 -150.3177 16.7402 -16.1581 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -1182.83265701 Eh
Zero-point correction 0.437029 Eh
Thermal correction to Energy 0.464792 Eh
Thermal correction to Enthalpy 0.465736 Eh
Thermal correction to Gibbs Free Energy 0.372916 Eh
Sum of electronic and zero-point Energies -1182.395628 Eh
Sum of electronic and thermal Energies -1182.367865 Eh
Sum of electronic and thermal Enthalpies -1182.366921 Eh
Sum of electronic and thermal Free Energies -1182.459741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0202 -1.0569 -1.9429 7.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8149 -148.2956 -150.7911 -12.4853 -15.8580 0.8971

Report data Creative Commons License
This HTML file Creative Commons License