GENERAL INFO

Title: 000256475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25N
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: -564.319278374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1907 0.2011 -0.8398 4.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5146 -88.0710 -87.9931 -1.1052 0.5685 0.0366

JOB |

Energies

Energy Value Units
SCF Done: -564.319282302 Eh
Zero-point correction 0.351251 Eh
Thermal correction to Energy 0.369647 Eh
Thermal correction to Enthalpy 0.370591 Eh
Thermal correction to Gibbs Free Energy 0.304207 Eh
Sum of electronic and zero-point Energies -563.968032 Eh
Sum of electronic and thermal Energies -563.949636 Eh
Sum of electronic and thermal Enthalpies -563.948691 Eh
Sum of electronic and thermal Free Energies -564.015075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2103 -0.0415 0.7624 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7221 -88.0208 -87.9363 0.1967 -0.1178 0.0086

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