GENERAL INFO

Title: 000200759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 1
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: -679.944555887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0630 -0.9586 3.1106 3.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6832 -104.2715 -104.5810 -1.0066 0.7084 1.0619

JOB |

Energies

Energy Value Units
SCF Done: -679.944591613 Eh
Zero-point correction 0.406022 Eh
Thermal correction to Energy 0.427364 Eh
Thermal correction to Enthalpy 0.428309 Eh
Thermal correction to Gibbs Free Energy 0.355777 Eh
Sum of electronic and zero-point Energies -679.538569 Eh
Sum of electronic and thermal Energies -679.517227 Eh
Sum of electronic and thermal Enthalpies -679.516283 Eh
Sum of electronic and thermal Free Energies -679.588815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 0.8074 3.1460 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9308 -104.0193 -104.5742 -1.6605 -0.6042 -1.0138

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