GENERAL INFO

Title: 000107075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1
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: -563.105950099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0015 4.5294 1.1009 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2379 -102.1991 -86.0934 19.8254 5.3562 -2.8101

JOB |

Energies

Energy Value Units
SCF Done: -563.105954042 Eh
Zero-point correction 0.327802 Eh
Thermal correction to Energy 0.346016 Eh
Thermal correction to Enthalpy 0.346960 Eh
Thermal correction to Gibbs Free Energy 0.278423 Eh
Sum of electronic and zero-point Energies -562.778152 Eh
Sum of electronic and thermal Energies -562.759938 Eh
Sum of electronic and thermal Enthalpies -562.758994 Eh
Sum of electronic and thermal Free Energies -562.827531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8653 -4.5946 1.0694 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8491 -104.3073 -85.9934 21.0387 -5.2960 2.8455

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