GENERAL INFO

Title: 000046240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3
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: -787.333501899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2387 3.2552 2.9757 4.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2006 -95.8975 -108.2045 1.5797 1.6542 -1.2957

JOB |

Energies

Energy Value Units
SCF Done: -787.333536586 Eh
Zero-point correction 0.320341 Eh
Thermal correction to Energy 0.339235 Eh
Thermal correction to Enthalpy 0.340179 Eh
Thermal correction to Gibbs Free Energy 0.273341 Eh
Sum of electronic and zero-point Energies -787.013196 Eh
Sum of electronic and thermal Energies -786.994302 Eh
Sum of electronic and thermal Enthalpies -786.993358 Eh
Sum of electronic and thermal Free Energies -787.060196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4274 3.6388 2.4661 4.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4970 -96.1635 -107.7273 3.0999 1.7122 -3.0239

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