GENERAL INFO

Title: 000189745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 7
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: -1162.86318026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3139 -2.0848 -1.1037 2.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3204 -121.6670 -139.1736 10.2485 -5.5322 2.1195

JOB |

Energies

Energy Value Units
SCF Done: -1162.86318316 Eh
Zero-point correction 0.326912 Eh
Thermal correction to Energy 0.350036 Eh
Thermal correction to Enthalpy 0.350980 Eh
Thermal correction to Gibbs Free Energy 0.273082 Eh
Sum of electronic and zero-point Energies -1162.536272 Eh
Sum of electronic and thermal Energies -1162.513147 Eh
Sum of electronic and thermal Enthalpies -1162.512203 Eh
Sum of electronic and thermal Free Energies -1162.590101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3510 -2.0050 1.2022 2.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2962 -121.9185 -138.5580 -10.9490 -4.5606 -3.1687

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