GENERAL INFO

Title: 000237380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.904909664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0123 1.6384 -0.7824 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0691 -85.4574 -87.9401 0.8986 -0.2585 1.0318

JOB |

Energies

Energy Value Units
SCF Done: -561.904916893 Eh
Zero-point correction 0.305910 Eh
Thermal correction to Energy 0.322085 Eh
Thermal correction to Enthalpy 0.323029 Eh
Thermal correction to Gibbs Free Energy 0.262189 Eh
Sum of electronic and zero-point Energies -561.599007 Eh
Sum of electronic and thermal Energies -561.582832 Eh
Sum of electronic and thermal Enthalpies -561.581888 Eh
Sum of electronic and thermal Free Energies -561.642728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 1.8238 -0.4382 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3176 -85.5748 -87.4206 0.9868 -0.2939 1.1427

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