GENERAL INFO

Title: 000221339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO2
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: -676.595262274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8358 2.8474 1.9284 3.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6775 -93.3040 -98.2073 -7.2158 2.5254 -5.3373

JOB |

Energies

Energy Value Units
SCF Done: -676.595232898 Eh
Zero-point correction 0.354050 Eh
Thermal correction to Energy 0.372598 Eh
Thermal correction to Enthalpy 0.373543 Eh
Thermal correction to Gibbs Free Energy 0.307514 Eh
Sum of electronic and zero-point Energies -676.241182 Eh
Sum of electronic and thermal Energies -676.222635 Eh
Sum of electronic and thermal Enthalpies -676.221690 Eh
Sum of electronic and thermal Free Energies -676.287719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8232 2.1430 -2.6977 3.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6266 -92.8744 -100.4581 7.5200 -0.3002 2.9394

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