GENERAL INFO

Title: 000202168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121366
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: -787.333668221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6865 1.5763 0.8098 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8817 -108.5537 -97.6718 7.4165 -8.1423 3.4538

JOB |

Energies

Energy Value Units
SCF Done: -787.333715829 Eh
Zero-point correction 0.322229 Eh
Thermal correction to Energy 0.341081 Eh
Thermal correction to Enthalpy 0.342025 Eh
Thermal correction to Gibbs Free Energy 0.271384 Eh
Sum of electronic and zero-point Energies -787.011487 Eh
Sum of electronic and thermal Energies -786.992635 Eh
Sum of electronic and thermal Enthalpies -786.991691 Eh
Sum of electronic and thermal Free Energies -787.062332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5355 -1.6439 0.9622 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3819 -109.5587 -96.5911 7.2825 7.4913 -3.1091

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