GENERAL INFO

Title: 000088171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 5 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: -819.020391074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8091 -2.2384 0.0029 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7620 -100.6695 -111.3988 -3.9462 0.0886 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -819.020393359 Eh
Zero-point correction 0.352092 Eh
Thermal correction to Energy 0.372612 Eh
Thermal correction to Enthalpy 0.373556 Eh
Thermal correction to Gibbs Free Energy 0.300435 Eh
Sum of electronic and zero-point Energies -818.668301 Eh
Sum of electronic and thermal Energies -818.647781 Eh
Sum of electronic and thermal Enthalpies -818.646837 Eh
Sum of electronic and thermal Free Energies -818.719959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8157 2.2360 -0.0010 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3324 -100.7863 -111.3991 4.4511 -0.0335 0.0173

Report data Creative Commons License
This HTML file Creative Commons License