GENERAL INFO

Title: 000234365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135954
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: -564.251655165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1107 0.2720 -0.6139 0.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7534 -89.4681 -90.4178 0.5742 0.3101 1.3297

JOB |

Energies

Energy Value Units
SCF Done: -564.251615438 Eh
Zero-point correction 0.350503 Eh
Thermal correction to Energy 0.368267 Eh
Thermal correction to Enthalpy 0.369211 Eh
Thermal correction to Gibbs Free Energy 0.303381 Eh
Sum of electronic and zero-point Energies -563.901112 Eh
Sum of electronic and thermal Energies -563.883349 Eh
Sum of electronic and thermal Enthalpies -563.882405 Eh
Sum of electronic and thermal Free Energies -563.948234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 -0.4123 -0.5270 0.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7193 -90.1530 -89.6834 -0.3199 -0.1633 -1.3043

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