GENERAL INFO

Title: 000245087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O
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: -940.322236747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5351 -0.1408 -0.7815 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0998 -134.4249 -130.2927 -6.8212 -1.3909 -2.4174

JOB |

Energies

Energy Value Units
SCF Done: -940.322275329 Eh
Zero-point correction 0.419994 Eh
Thermal correction to Energy 0.443062 Eh
Thermal correction to Enthalpy 0.444007 Eh
Thermal correction to Gibbs Free Energy 0.366538 Eh
Sum of electronic and zero-point Energies -939.902282 Eh
Sum of electronic and thermal Energies -939.879213 Eh
Sum of electronic and thermal Enthalpies -939.878269 Eh
Sum of electronic and thermal Free Energies -939.955737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2387 -1.6183 0.1368 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9001 -129.5637 -137.3101 1.0063 3.5983 1.3607

Report data Creative Commons License
This HTML file Creative Commons License