GENERAL INFO

Title: 000227294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143327
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: -676.603125116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 -0.3489 4.5668 4.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3100 -96.6668 -92.7487 -1.0915 19.3649 -3.8810

JOB |

Energies

Energy Value Units
SCF Done: -676.603142111 Eh
Zero-point correction 0.354910 Eh
Thermal correction to Energy 0.374472 Eh
Thermal correction to Enthalpy 0.375416 Eh
Thermal correction to Gibbs Free Energy 0.304371 Eh
Sum of electronic and zero-point Energies -676.248233 Eh
Sum of electronic and thermal Energies -676.228670 Eh
Sum of electronic and thermal Enthalpies -676.227726 Eh
Sum of electronic and thermal Free Energies -676.298771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 0.0324 -4.5800 4.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3276 -97.1818 -92.2971 -0.2583 -19.6192 -3.9537

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