GENERAL INFO

Title: 000044917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 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: -602.406884461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7911 -0.2801 -0.8646 1.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7295 -92.3673 -96.0367 -1.7130 -0.6822 1.8683

JOB |

Energies

Energy Value Units
SCF Done: -602.406882206 Eh
Zero-point correction 0.365726 Eh
Thermal correction to Energy 0.380207 Eh
Thermal correction to Enthalpy 0.381151 Eh
Thermal correction to Gibbs Free Energy 0.325247 Eh
Sum of electronic and zero-point Energies -602.041156 Eh
Sum of electronic and thermal Energies -602.026676 Eh
Sum of electronic and thermal Enthalpies -602.025731 Eh
Sum of electronic and thermal Free Energies -602.081635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 0.2791 -0.8636 1.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8645 -92.3719 -96.0351 -1.6900 0.6027 -1.8665

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