GENERAL INFO

Title: 000220373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.68113383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5220 3.1420 -1.3047 3.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0087 -118.5252 -132.1834 11.7727 0.9635 0.8722

JOB |

Energies

Energy Value Units
SCF Done: -1087.68101620 Eh
Zero-point correction 0.322115 Eh
Thermal correction to Energy 0.344133 Eh
Thermal correction to Enthalpy 0.345077 Eh
Thermal correction to Gibbs Free Energy 0.268209 Eh
Sum of electronic and zero-point Energies -1087.358901 Eh
Sum of electronic and thermal Energies -1087.336883 Eh
Sum of electronic and thermal Enthalpies -1087.335939 Eh
Sum of electronic and thermal Free Energies -1087.412807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6924 -3.0050 -1.4125 3.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1981 -117.2854 -132.6311 12.1052 0.4485 -0.2417

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