GENERAL INFO

Title: 000121786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 1
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: -639.458198904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6407 -2.3133 2.0763 5.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5062 -90.5377 -96.4340 15.1549 -11.5793 2.8838

JOB |

Energies

Energy Value Units
SCF Done: -639.458108681 Eh
Zero-point correction 0.355225 Eh
Thermal correction to Energy 0.374004 Eh
Thermal correction to Enthalpy 0.374948 Eh
Thermal correction to Gibbs Free Energy 0.305855 Eh
Sum of electronic and zero-point Energies -639.102884 Eh
Sum of electronic and thermal Energies -639.084105 Eh
Sum of electronic and thermal Enthalpies -639.083161 Eh
Sum of electronic and thermal Free Energies -639.152254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6221 -2.8092 -1.3928 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4389 -92.8890 -94.4198 -19.1171 -6.9405 -3.7152

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