GENERAL INFO

Title: 000246662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.078172396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -0.5062 0.0776 1.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0511 -84.5777 -92.8494 -5.7501 0.4994 -4.6432

JOB |

Energies

Energy Value Units
SCF Done: -637.078137882 Eh
Zero-point correction 0.311266 Eh
Thermal correction to Energy 0.328734 Eh
Thermal correction to Enthalpy 0.329678 Eh
Thermal correction to Gibbs Free Energy 0.265837 Eh
Sum of electronic and zero-point Energies -636.766872 Eh
Sum of electronic and thermal Energies -636.749404 Eh
Sum of electronic and thermal Enthalpies -636.748460 Eh
Sum of electronic and thermal Free Energies -636.812301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0354 -0.3488 0.2336 1.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7077 -84.1223 -94.4025 5.2536 -3.2563 -2.2034

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