GENERAL INFO

Title: 000261295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169293
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: -676.504121948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3308 2.0748 -1.6978 2.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3294 -102.7162 -94.8462 -0.1930 2.3017 6.4879

JOB |

Energies

Energy Value Units
SCF Done: -676.504084400 Eh
Zero-point correction 0.353698 Eh
Thermal correction to Energy 0.373368 Eh
Thermal correction to Enthalpy 0.374312 Eh
Thermal correction to Gibbs Free Energy 0.302891 Eh
Sum of electronic and zero-point Energies -676.150386 Eh
Sum of electronic and thermal Energies -676.130716 Eh
Sum of electronic and thermal Enthalpies -676.129772 Eh
Sum of electronic and thermal Free Energies -676.201193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2113 1.9954 -1.8088 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5589 -102.0901 -95.3350 -0.8148 2.9911 6.8318

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