GENERAL INFO

Title: 000030206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 1
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: -786.870303398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9817 -0.1952 -4.3120 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7460 -102.8857 -115.4966 1.2156 -0.6072 3.1337

JOB |

Energies

Energy Value Units
SCF Done: -786.870308459 Eh
Zero-point correction 0.370973 Eh
Thermal correction to Energy 0.392867 Eh
Thermal correction to Enthalpy 0.393811 Eh
Thermal correction to Gibbs Free Energy 0.315692 Eh
Sum of electronic and zero-point Energies -786.499335 Eh
Sum of electronic and thermal Energies -786.477441 Eh
Sum of electronic and thermal Enthalpies -786.476497 Eh
Sum of electronic and thermal Free Energies -786.554616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0677 -0.0908 -4.2750 4.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5007 -102.9376 -115.5731 1.0549 0.2486 3.2979

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