GENERAL INFO

Title: 000107150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 4 O 2
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: -991.042201957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8922 -0.1446 1.4194 3.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5414 -129.9697 -129.8239 -15.6702 7.6686 0.5276

JOB |

Energies

Energy Value Units
SCF Done: -991.042172110 Eh
Zero-point correction 0.360502 Eh
Thermal correction to Energy 0.383213 Eh
Thermal correction to Enthalpy 0.384157 Eh
Thermal correction to Gibbs Free Energy 0.306895 Eh
Sum of electronic and zero-point Energies -990.681670 Eh
Sum of electronic and thermal Energies -990.658959 Eh
Sum of electronic and thermal Enthalpies -990.658015 Eh
Sum of electronic and thermal Free Energies -990.735277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7929 1.0404 -1.2317 3.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2373 -128.6958 -128.9217 18.0392 0.6609 -0.7199

Report data Creative Commons License
This HTML file Creative Commons License