GENERAL INFO

Title: 000212594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27NO2
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: -753.879760732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 -0.7213 -1.3123 1.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4378 -109.6137 -105.2728 -2.0570 -0.7520 -2.1844

JOB |

Energies

Energy Value Units
SCF Done: -753.879711447 Eh
Zero-point correction 0.390699 Eh
Thermal correction to Energy 0.410766 Eh
Thermal correction to Enthalpy 0.411710 Eh
Thermal correction to Gibbs Free Energy 0.339296 Eh
Sum of electronic and zero-point Energies -753.489013 Eh
Sum of electronic and thermal Energies -753.468946 Eh
Sum of electronic and thermal Enthalpies -753.468002 Eh
Sum of electronic and thermal Free Energies -753.540415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4051 -0.6063 -1.3783 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2406 -104.7700 -110.6649 -0.0365 1.4070 1.4402

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