GENERAL INFO

Title: 000050632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32771
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: -787.326558359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 3.2538 -1.0126 3.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2106 -96.6960 -98.7418 2.8413 2.6963 -3.1806

JOB |

Energies

Energy Value Units
SCF Done: -787.326671986 Eh
Zero-point correction 0.319047 Eh
Thermal correction to Energy 0.338350 Eh
Thermal correction to Enthalpy 0.339294 Eh
Thermal correction to Gibbs Free Energy 0.271993 Eh
Sum of electronic and zero-point Energies -787.007625 Eh
Sum of electronic and thermal Energies -786.988322 Eh
Sum of electronic and thermal Enthalpies -786.987378 Eh
Sum of electronic and thermal Free Energies -787.054679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5179 3.4785 -0.5729 3.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5826 -96.1328 -99.5830 1.8009 2.7073 -3.1214

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