GENERAL INFO

Title: 000272010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.494409145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0661 2.2368 -0.9591 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6284 -106.1974 -113.2918 -12.3597 8.5211 0.7942

JOB |

Energies

Energy Value Units
SCF Done: -863.494410974 Eh
Zero-point correction 0.334866 Eh
Thermal correction to Energy 0.353715 Eh
Thermal correction to Enthalpy 0.354659 Eh
Thermal correction to Gibbs Free Energy 0.284779 Eh
Sum of electronic and zero-point Energies -863.159545 Eh
Sum of electronic and thermal Energies -863.140696 Eh
Sum of electronic and thermal Enthalpies -863.139752 Eh
Sum of electronic and thermal Free Energies -863.209632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2345 2.1368 0.9844 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0430 -108.1064 -113.5627 11.7560 8.3719 -1.5549

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