GENERAL INFO

Title: 000124206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 4 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: -879.078304843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4130 0.7400 -3.0332 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0912 -125.0767 -113.4110 2.7705 -9.9312 -9.6948

JOB |

Energies

Energy Value Units
SCF Done: -879.078247652 Eh
Zero-point correction 0.374747 Eh
Thermal correction to Energy 0.396263 Eh
Thermal correction to Enthalpy 0.397208 Eh
Thermal correction to Gibbs Free Energy 0.322227 Eh
Sum of electronic and zero-point Energies -878.703501 Eh
Sum of electronic and thermal Energies -878.681984 Eh
Sum of electronic and thermal Enthalpies -878.681040 Eh
Sum of electronic and thermal Free Energies -878.756020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 -0.9721 2.9726 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2855 -123.3015 -114.7538 -3.6518 9.8106 -10.8747

Report data Creative Commons License
This HTML file Creative Commons License