GENERAL INFO

Title: 000278383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.669881203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7186 -0.0314 -0.6801 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1094 -108.8259 -104.0855 -18.3286 3.9891 3.5296

JOB |

Energies

Energy Value Units
SCF Done: -752.669813092 Eh
Zero-point correction 0.366560 Eh
Thermal correction to Energy 0.386473 Eh
Thermal correction to Enthalpy 0.387418 Eh
Thermal correction to Gibbs Free Energy 0.315804 Eh
Sum of electronic and zero-point Energies -752.303253 Eh
Sum of electronic and thermal Energies -752.283340 Eh
Sum of electronic and thermal Enthalpies -752.282396 Eh
Sum of electronic and thermal Free Energies -752.354010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7411 -0.1217 0.5719 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0317 -106.8703 -106.0273 17.1375 7.6872 -4.6031

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