GENERAL INFO

Title: 000247770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N
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: -290.748433094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 1.4827 -0.1268 1.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1516 -45.4853 -43.4082 -1.4741 0.1662 2.6363

JOB |

Energies

Energy Value Units
SCF Done: -290.748407713 Eh
Zero-point correction 0.178063 Eh
Thermal correction to Energy 0.187298 Eh
Thermal correction to Enthalpy 0.188242 Eh
Thermal correction to Gibbs Free Energy 0.145302 Eh
Sum of electronic and zero-point Energies -290.570344 Eh
Sum of electronic and thermal Energies -290.561110 Eh
Sum of electronic and thermal Enthalpies -290.560166 Eh
Sum of electronic and thermal Free Energies -290.603106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2536 1.4676 0.0050 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7909 -45.4216 -42.9578 -1.4885 0.5289 2.3338

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