GENERAL INFO

Title: 000271401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO5
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: -1013.74074740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 2.3518 0.6004 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8382 -104.3212 -118.5493 12.3374 -6.0682 -2.3957

JOB |

Energies

Energy Value Units
SCF Done: -1013.74064741 Eh
Zero-point correction 0.342941 Eh
Thermal correction to Energy 0.364314 Eh
Thermal correction to Enthalpy 0.365258 Eh
Thermal correction to Gibbs Free Energy 0.292339 Eh
Sum of electronic and zero-point Energies -1013.397707 Eh
Sum of electronic and thermal Energies -1013.376334 Eh
Sum of electronic and thermal Enthalpies -1013.375390 Eh
Sum of electronic and thermal Free Energies -1013.448308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5531 2.1263 -0.6892 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2347 -106.5741 -118.1338 -15.9104 -0.6270 2.5395

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