GENERAL INFO

Title: 000265348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N3O
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: -823.743493064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 0.9500 -3.0622 3.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2821 -105.9607 -116.0752 -7.1356 -0.7755 -3.8858

JOB |

Energies

Energy Value Units
SCF Done: -823.743449375 Eh
Zero-point correction 0.357331 Eh
Thermal correction to Energy 0.378040 Eh
Thermal correction to Enthalpy 0.378984 Eh
Thermal correction to Gibbs Free Energy 0.305114 Eh
Sum of electronic and zero-point Energies -823.386118 Eh
Sum of electronic and thermal Energies -823.365410 Eh
Sum of electronic and thermal Enthalpies -823.364466 Eh
Sum of electronic and thermal Free Energies -823.438336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9983 -1.3804 2.8779 3.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6207 -106.2912 -117.5398 7.6126 1.4550 -2.2078

Report data Creative Commons License
This HTML file Creative Commons License