GENERAL INFO

Title: 000258066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23N3O
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: -671.535736516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2991 0.7936 5.7513 5.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8341 -88.2160 -91.9939 4.2066 -27.5506 -8.5701

JOB |

Energies

Energy Value Units
SCF Done: -671.535731215 Eh
Zero-point correction 0.332466 Eh
Thermal correction to Energy 0.351766 Eh
Thermal correction to Enthalpy 0.352710 Eh
Thermal correction to Gibbs Free Energy 0.280859 Eh
Sum of electronic and zero-point Energies -671.203265 Eh
Sum of electronic and thermal Energies -671.183966 Eh
Sum of electronic and thermal Enthalpies -671.183021 Eh
Sum of electronic and thermal Free Energies -671.254872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2560 0.7324 -5.7616 5.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4360 -88.0269 -92.9940 -4.4971 -28.2420 8.2882

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