GENERAL INFO

Title: 000223947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.332913064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 -2.6635 -0.4758 2.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6780 -87.9484 -92.0888 -2.3871 -4.0151 -3.5729

JOB |

Energies

Energy Value Units
SCF Done: -637.332880045 Eh
Zero-point correction 0.327350 Eh
Thermal correction to Energy 0.345719 Eh
Thermal correction to Enthalpy 0.346663 Eh
Thermal correction to Gibbs Free Energy 0.278998 Eh
Sum of electronic and zero-point Energies -637.005530 Eh
Sum of electronic and thermal Energies -636.987162 Eh
Sum of electronic and thermal Enthalpies -636.986217 Eh
Sum of electronic and thermal Free Energies -637.053882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8417 -2.5910 0.5230 2.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1075 -87.8430 -92.2640 2.5035 -4.3689 3.2554

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