GENERAL INFO

Title: 000035994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24067
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: -602.389071888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 0.0272 0.8174 0.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0138 -93.1879 -96.4829 0.0050 3.1724 -0.1314

JOB |

Energies

Energy Value Units
SCF Done: -602.389094902 Eh
Zero-point correction 0.364999 Eh
Thermal correction to Energy 0.379263 Eh
Thermal correction to Enthalpy 0.380208 Eh
Thermal correction to Gibbs Free Energy 0.324103 Eh
Sum of electronic and zero-point Energies -602.024096 Eh
Sum of electronic and thermal Energies -602.009831 Eh
Sum of electronic and thermal Enthalpies -602.008887 Eh
Sum of electronic and thermal Free Energies -602.064992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0852 0.0672 0.8152 0.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9837 -93.2069 -96.5198 0.1596 3.0909 -0.2731

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