GENERAL INFO

Title: 000287793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N3O
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: -748.868030291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1265 3.7617 0.1086 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8591 -105.1582 -106.0843 13.8094 -1.8396 1.4911

JOB |

Energies

Energy Value Units
SCF Done: -748.868024613 Eh
Zero-point correction 0.372379 Eh
Thermal correction to Energy 0.390645 Eh
Thermal correction to Enthalpy 0.391589 Eh
Thermal correction to Gibbs Free Energy 0.325203 Eh
Sum of electronic and zero-point Energies -748.495646 Eh
Sum of electronic and thermal Energies -748.477379 Eh
Sum of electronic and thermal Enthalpies -748.476435 Eh
Sum of electronic and thermal Free Energies -748.542822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1286 -3.7617 0.0535 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1447 -105.4407 -106.2316 -14.0951 2.4326 1.6203

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