GENERAL INFO

Title: 000230083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141110
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: -676.577204688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0504 1.6058 0.4474 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0853 -99.5987 -95.0192 -6.4467 -1.7110 0.8216

JOB |

Energies

Energy Value Units
SCF Done: -676.577149704 Eh
Zero-point correction 0.354811 Eh
Thermal correction to Energy 0.374553 Eh
Thermal correction to Enthalpy 0.375497 Eh
Thermal correction to Gibbs Free Energy 0.301212 Eh
Sum of electronic and zero-point Energies -676.222338 Eh
Sum of electronic and thermal Energies -676.202597 Eh
Sum of electronic and thermal Enthalpies -676.201652 Eh
Sum of electronic and thermal Free Energies -676.275937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -1.4758 0.7756 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0226 -99.7550 -94.9997 -6.0821 3.0597 0.3103

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