GENERAL INFO

Title: 000019764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15338
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: -679.955018755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1323 -0.9452 2.6212 4.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1677 -96.8927 -103.6652 -7.3875 16.8021 -0.3065

JOB |

Energies

Energy Value Units
SCF Done: -679.955031998 Eh
Zero-point correction 0.407100 Eh
Thermal correction to Energy 0.428626 Eh
Thermal correction to Enthalpy 0.429570 Eh
Thermal correction to Gibbs Free Energy 0.351308 Eh
Sum of electronic and zero-point Energies -679.547932 Eh
Sum of electronic and thermal Energies -679.526406 Eh
Sum of electronic and thermal Enthalpies -679.525462 Eh
Sum of electronic and thermal Free Energies -679.603724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1018 1.3536 -2.4739 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2679 -97.0498 -104.0870 10.1941 -16.1305 0.9674

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