GENERAL INFO

Title: 000068510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -561.951935474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 1.5684 0.0001 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0438 -84.6296 -89.7270 -0.0234 0.0009 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -561.951936244 Eh
Zero-point correction 0.306830 Eh
Thermal correction to Energy 0.322750 Eh
Thermal correction to Enthalpy 0.323694 Eh
Thermal correction to Gibbs Free Energy 0.264776 Eh
Sum of electronic and zero-point Energies -561.645106 Eh
Sum of electronic and thermal Energies -561.629186 Eh
Sum of electronic and thermal Enthalpies -561.628242 Eh
Sum of electronic and thermal Free Energies -561.687160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.5684 -0.0001 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0437 -84.3867 -89.7270 -0.0011 -0.0009 0.0006

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