GENERAL INFO

Title: 000259044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160545
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: -714.657007026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 -2.7324 -0.0858 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0443 -107.5161 -98.2441 4.9735 0.1802 -0.5349

JOB |

Energies

Energy Value Units
SCF Done: -714.657013714 Eh
Zero-point correction 0.364280 Eh
Thermal correction to Energy 0.383023 Eh
Thermal correction to Enthalpy 0.383967 Eh
Thermal correction to Gibbs Free Energy 0.315265 Eh
Sum of electronic and zero-point Energies -714.292734 Eh
Sum of electronic and thermal Energies -714.273991 Eh
Sum of electronic and thermal Enthalpies -714.273047 Eh
Sum of electronic and thermal Free Energies -714.341748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4558 -2.7292 -0.1570 2.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9653 -107.6610 -98.2697 5.1848 0.3896 -0.7150

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