GENERAL INFO

Title: 000101035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81073
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: -560.775364708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 -1.0415 -0.2122 2.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1786 -78.9855 -89.8552 0.0717 -0.0333 -1.0771

JOB |

Energies

Energy Value Units
SCF Done: -560.775369777 Eh
Zero-point correction 0.287208 Eh
Thermal correction to Energy 0.300920 Eh
Thermal correction to Enthalpy 0.301864 Eh
Thermal correction to Gibbs Free Energy 0.247989 Eh
Sum of electronic and zero-point Energies -560.488161 Eh
Sum of electronic and thermal Energies -560.474450 Eh
Sum of electronic and thermal Enthalpies -560.473506 Eh
Sum of electronic and thermal Free Energies -560.527381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 -1.0631 0.2073 2.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5141 -79.0078 -89.8591 -0.2117 0.0041 1.0427

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