GENERAL INFO

Title: 000289238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO2
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: -714.625468165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6575 -0.9079 0.4477 2.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3006 -104.5571 -100.7187 5.8166 6.9553 -3.0942

JOB |

Energies

Energy Value Units
SCF Done: -714.625365531 Eh
Zero-point correction 0.360096 Eh
Thermal correction to Energy 0.378672 Eh
Thermal correction to Enthalpy 0.379617 Eh
Thermal correction to Gibbs Free Energy 0.313776 Eh
Sum of electronic and zero-point Energies -714.265269 Eh
Sum of electronic and thermal Energies -714.246693 Eh
Sum of electronic and thermal Enthalpies -714.245749 Eh
Sum of electronic and thermal Free Energies -714.311590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7098 0.8379 0.2110 2.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0670 -102.7295 -102.3780 4.8002 -8.0308 3.2253

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