GENERAL INFO

Title: 000288205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O
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: -785.706944316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 -6.3171 -0.1649 6.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1749 -111.5382 -111.5821 -26.1977 -1.9140 1.0417

JOB |

Energies

Energy Value Units
SCF Done: -785.706966318 Eh
Zero-point correction 0.352931 Eh
Thermal correction to Energy 0.371634 Eh
Thermal correction to Enthalpy 0.372578 Eh
Thermal correction to Gibbs Free Energy 0.306986 Eh
Sum of electronic and zero-point Energies -785.354035 Eh
Sum of electronic and thermal Energies -785.335332 Eh
Sum of electronic and thermal Enthalpies -785.334388 Eh
Sum of electronic and thermal Free Energies -785.399980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6494 -6.2703 0.3299 6.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5973 -110.3764 -111.7387 26.8065 -1.9191 0.2053

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