GENERAL INFO

Title: 000116088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 O 2
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: -860.894508268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3004 0.9233 0.0261 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7096 -120.0616 -112.6743 -7.1699 -0.1484 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -860.894525198 Eh
Zero-point correction 0.358169 Eh
Thermal correction to Energy 0.377961 Eh
Thermal correction to Enthalpy 0.378906 Eh
Thermal correction to Gibbs Free Energy 0.310514 Eh
Sum of electronic and zero-point Energies -860.536356 Eh
Sum of electronic and thermal Energies -860.516564 Eh
Sum of electronic and thermal Enthalpies -860.515620 Eh
Sum of electronic and thermal Free Energies -860.584011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2854 0.9760 -0.0074 3.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2028 -119.7274 -112.6757 -7.5898 0.0028 0.0128

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