GENERAL INFO

Title: 000263114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N
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: -601.173867126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4014 0.6346 0.4790 0.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9854 -90.4477 -90.8664 3.4344 0.1589 -0.1117

JOB |

Energies

Energy Value Units
SCF Done: -601.173903451 Eh
Zero-point correction 0.336501 Eh
Thermal correction to Energy 0.353369 Eh
Thermal correction to Enthalpy 0.354313 Eh
Thermal correction to Gibbs Free Energy 0.292368 Eh
Sum of electronic and zero-point Energies -600.837403 Eh
Sum of electronic and thermal Energies -600.820534 Eh
Sum of electronic and thermal Enthalpies -600.819590 Eh
Sum of electronic and thermal Free Energies -600.881535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 -0.7140 0.5019 0.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8234 -88.7858 -90.9471 1.2661 -0.4564 0.1139

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