GENERAL INFO

Title: 000026227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -864.666337726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -2.2108 1.0440 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4177 -100.7684 -119.3132 -3.2834 -0.4241 -2.2489

JOB |

Energies

Energy Value Units
SCF Done: -864.666351891 Eh
Zero-point correction 0.356189 Eh
Thermal correction to Energy 0.376447 Eh
Thermal correction to Enthalpy 0.377391 Eh
Thermal correction to Gibbs Free Energy 0.305869 Eh
Sum of electronic and zero-point Energies -864.310163 Eh
Sum of electronic and thermal Energies -864.289905 Eh
Sum of electronic and thermal Enthalpies -864.288961 Eh
Sum of electronic and thermal Free Energies -864.360483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6200 -2.1526 -1.1258 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6170 -100.8033 -119.0713 2.9945 -0.3934 3.1807

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