GENERAL INFO

Title: 000015639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.764410845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3950 2.1884 0.7549 4.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2704 -116.4725 -121.2134 -3.3440 -5.9758 -0.3493

JOB |

Energies

Energy Value Units
SCF Done: -939.764413930 Eh
Zero-point correction 0.360527 Eh
Thermal correction to Energy 0.381844 Eh
Thermal correction to Enthalpy 0.382788 Eh
Thermal correction to Gibbs Free Energy 0.305404 Eh
Sum of electronic and zero-point Energies -939.403887 Eh
Sum of electronic and thermal Energies -939.382570 Eh
Sum of electronic and thermal Enthalpies -939.381626 Eh
Sum of electronic and thermal Free Energies -939.459010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3910 -2.2073 -0.7169 4.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6755 -116.5697 -121.1905 2.6395 5.6608 -0.4642

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