GENERAL INFO

Title: 000262910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N
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: -560.744411535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 0.0612 -0.3603 0.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2041 -85.9085 -81.2330 -0.0778 0.7951 -3.6062

JOB |

Energies

Energy Value Units
SCF Done: -560.744423644 Eh
Zero-point correction 0.290518 Eh
Thermal correction to Energy 0.303717 Eh
Thermal correction to Enthalpy 0.304661 Eh
Thermal correction to Gibbs Free Energy 0.250986 Eh
Sum of electronic and zero-point Energies -560.453906 Eh
Sum of electronic and thermal Energies -560.440707 Eh
Sum of electronic and thermal Enthalpies -560.439763 Eh
Sum of electronic and thermal Free Energies -560.493438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4839 0.3084 0.2012 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1004 -84.6387 -82.4939 -0.7164 -0.3951 4.1713

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