GENERAL INFO

Title: 000280613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176488
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: -564.284315269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1625 1.4176 -0.5713 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6863 -91.1183 -88.1021 -6.9850 2.9876 0.8116

JOB |

Energies

Energy Value Units
SCF Done: -564.284205798 Eh
Zero-point correction 0.355514 Eh
Thermal correction to Energy 0.371282 Eh
Thermal correction to Enthalpy 0.372226 Eh
Thermal correction to Gibbs Free Energy 0.310173 Eh
Sum of electronic and zero-point Energies -563.928691 Eh
Sum of electronic and thermal Energies -563.912924 Eh
Sum of electronic and thermal Enthalpies -563.911979 Eh
Sum of electronic and thermal Free Energies -563.974033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1430 -1.3592 0.7030 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5004 -91.1923 -88.2484 6.6696 -3.6253 1.1188

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