GENERAL INFO

Title: 000144953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -560.755107744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0708 0.1040 -0.4423 1.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0006 -80.9158 -88.2272 1.0890 -0.3170 1.4053

JOB |

Energies

Energy Value Units
SCF Done: -560.754999201 Eh
Zero-point correction 0.289081 Eh
Thermal correction to Energy 0.302892 Eh
Thermal correction to Enthalpy 0.303836 Eh
Thermal correction to Gibbs Free Energy 0.248310 Eh
Sum of electronic and zero-point Energies -560.465918 Eh
Sum of electronic and thermal Energies -560.452108 Eh
Sum of electronic and thermal Enthalpies -560.451163 Eh
Sum of electronic and thermal Free Energies -560.506689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0717 0.0068 0.4521 1.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1738 -80.6853 -88.4420 -1.0012 0.5392 -0.4064

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