GENERAL INFO

Title: 000069765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.370022234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5032 -6.3715 -0.7081 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9041 -131.5895 -109.6800 -3.6045 -0.0560 -3.1960

JOB |

Energies

Energy Value Units
SCF Done: -825.369966158 Eh
Zero-point correction 0.324586 Eh
Thermal correction to Energy 0.344161 Eh
Thermal correction to Enthalpy 0.345105 Eh
Thermal correction to Gibbs Free Energy 0.278437 Eh
Sum of electronic and zero-point Energies -825.045380 Eh
Sum of electronic and thermal Energies -825.025805 Eh
Sum of electronic and thermal Enthalpies -825.024861 Eh
Sum of electronic and thermal Free Energies -825.091529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2306 -6.5104 -0.0171 6.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2569 -132.7089 -109.2437 4.8499 0.0352 0.0721

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