GENERAL INFO

Title: 000222738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29NO
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: -679.900388432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5489 -0.4169 -0.8605 1.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0201 -105.0388 -100.5062 3.8408 -0.8449 0.2761

JOB |

Energies

Energy Value Units
SCF Done: -679.900360793 Eh
Zero-point correction 0.407835 Eh
Thermal correction to Energy 0.426748 Eh
Thermal correction to Enthalpy 0.427692 Eh
Thermal correction to Gibbs Free Energy 0.360624 Eh
Sum of electronic and zero-point Energies -679.492526 Eh
Sum of electronic and thermal Energies -679.473613 Eh
Sum of electronic and thermal Enthalpies -679.472668 Eh
Sum of electronic and thermal Free Energies -679.539737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5961 -0.3102 -0.8741 1.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2733 -105.8613 -100.4958 2.9426 -0.7191 0.1119

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