GENERAL INFO

Title: 000258793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N
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: -603.555296079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7155 0.2377 0.9642 1.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2454 -96.1980 -97.3497 -0.4399 -0.2705 0.5287

JOB |

Energies

Energy Value Units
SCF Done: -603.555220630 Eh
Zero-point correction 0.380954 Eh
Thermal correction to Energy 0.399039 Eh
Thermal correction to Enthalpy 0.399983 Eh
Thermal correction to Gibbs Free Energy 0.334036 Eh
Sum of electronic and zero-point Energies -603.174267 Eh
Sum of electronic and thermal Energies -603.156182 Eh
Sum of electronic and thermal Enthalpies -603.155238 Eh
Sum of electronic and thermal Free Energies -603.221185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 -0.3967 -0.9264 1.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0713 -96.1949 -97.5004 0.0739 0.3248 0.3735

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