GENERAL INFO

Title: 000039802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 5
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: -1013.78309265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0383 -0.8289 0.9484 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2490 -114.7836 -117.3977 7.3823 5.4166 -3.5110

JOB |

Energies

Energy Value Units
SCF Done: -1013.78304690 Eh
Zero-point correction 0.342749 Eh
Thermal correction to Energy 0.364768 Eh
Thermal correction to Enthalpy 0.365712 Eh
Thermal correction to Gibbs Free Energy 0.290719 Eh
Sum of electronic and zero-point Energies -1013.440298 Eh
Sum of electronic and thermal Energies -1013.418279 Eh
Sum of electronic and thermal Enthalpies -1013.417334 Eh
Sum of electronic and thermal Free Energies -1013.492328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0642 -0.7687 0.8853 4.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0661 -114.5134 -118.6380 6.9480 6.5224 -3.3418

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