GENERAL INFO

Title: 000053044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 2
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: -712.285966404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1168 2.2151 0.3171 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3507 -101.6035 -95.6627 -4.4442 0.8031 -0.2674

JOB |

Energies

Energy Value Units
SCF Done: -712.285924868 Eh
Zero-point correction 0.324481 Eh
Thermal correction to Energy 0.338230 Eh
Thermal correction to Enthalpy 0.339175 Eh
Thermal correction to Gibbs Free Energy 0.283667 Eh
Sum of electronic and zero-point Energies -711.961444 Eh
Sum of electronic and thermal Energies -711.947695 Eh
Sum of electronic and thermal Enthalpies -711.946750 Eh
Sum of electronic and thermal Free Energies -712.002258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 2.2320 0.2331 2.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1315 -101.7656 -95.6554 -4.1862 0.9564 -0.0252

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