GENERAL INFO

Title: 000266171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N
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: -563.122608182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1860 0.8155 1.5010 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0750 -87.9508 -90.0107 -6.1395 -8.0616 -2.0099

JOB |

Energies

Energy Value Units
SCF Done: -563.122666205 Eh
Zero-point correction 0.332498 Eh
Thermal correction to Energy 0.348204 Eh
Thermal correction to Enthalpy 0.349148 Eh
Thermal correction to Gibbs Free Energy 0.290578 Eh
Sum of electronic and zero-point Energies -562.790168 Eh
Sum of electronic and thermal Energies -562.774463 Eh
Sum of electronic and thermal Enthalpies -562.773518 Eh
Sum of electronic and thermal Free Energies -562.832088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1226 1.1027 1.4927 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6471 -88.9926 -89.9556 -7.7328 -7.8644 -2.6525

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