GENERAL INFO

Title: 000206745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123877
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: -753.879982249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 -0.8073 -1.3706 1.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2324 -109.0132 -105.5919 -1.0329 2.9733 -1.1158

JOB |

Energies

Energy Value Units
SCF Done: -753.879786490 Eh
Zero-point correction 0.391087 Eh
Thermal correction to Energy 0.410284 Eh
Thermal correction to Enthalpy 0.411228 Eh
Thermal correction to Gibbs Free Energy 0.341813 Eh
Sum of electronic and zero-point Energies -753.488699 Eh
Sum of electronic and thermal Energies -753.469502 Eh
Sum of electronic and thermal Enthalpies -753.468558 Eh
Sum of electronic and thermal Free Energies -753.537973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0978 1.5549 -0.3370 1.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1155 -108.4912 -106.3545 1.4154 -2.5490 -1.9386

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