GENERAL INFO

Title: 000210582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O
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: -784.530746425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 4.1841 -2.1841 4.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4608 -113.2728 -106.9023 13.7807 -4.6161 4.0155

JOB |

Energies

Energy Value Units
SCF Done: -784.530686800 Eh
Zero-point correction 0.332688 Eh
Thermal correction to Energy 0.350657 Eh
Thermal correction to Enthalpy 0.351601 Eh
Thermal correction to Gibbs Free Energy 0.285819 Eh
Sum of electronic and zero-point Energies -784.197999 Eh
Sum of electronic and thermal Energies -784.180030 Eh
Sum of electronic and thermal Enthalpies -784.179086 Eh
Sum of electronic and thermal Free Energies -784.244867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 -4.7085 -0.0028 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5903 -115.8165 -105.0802 14.8086 -1.4755 1.2522

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