GENERAL INFO

Title: 000246838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.502999353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0317 -4.0079 -0.4361 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1584 -101.7924 -92.8019 9.2801 1.2356 -1.0374

JOB |

Energies

Energy Value Units
SCF Done: -639.502955281 Eh
Zero-point correction 0.358978 Eh
Thermal correction to Energy 0.377159 Eh
Thermal correction to Enthalpy 0.378103 Eh
Thermal correction to Gibbs Free Energy 0.309299 Eh
Sum of electronic and zero-point Energies -639.143977 Eh
Sum of electronic and thermal Energies -639.125796 Eh
Sum of electronic and thermal Enthalpies -639.124852 Eh
Sum of electronic and thermal Free Energies -639.193656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0360 -4.0220 0.2430 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6478 -102.0130 -92.7133 -9.7594 0.8569 0.5305

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