GENERAL INFO

Title: 000085629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 1 O 2
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: -676.500494105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2914 1.9596 0.0712 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7037 -94.6199 -97.0892 12.9437 0.5033 0.0521

JOB |

Energies

Energy Value Units
SCF Done: -676.500500213 Eh
Zero-point correction 0.355566 Eh
Thermal correction to Energy 0.374937 Eh
Thermal correction to Enthalpy 0.375881 Eh
Thermal correction to Gibbs Free Energy 0.302963 Eh
Sum of electronic and zero-point Energies -676.144934 Eh
Sum of electronic and thermal Energies -676.125564 Eh
Sum of electronic and thermal Enthalpies -676.124619 Eh
Sum of electronic and thermal Free Energies -676.197537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2819 1.9813 -0.0216 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5455 -94.7756 -97.0896 -13.4445 0.1371 -0.0232

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