GENERAL INFO

Title: 000239702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N
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: -791.462852962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6538 -1.1179 -0.3977 1.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6727 -119.5238 -115.5276 0.7048 1.9494 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -791.462835199 Eh
Zero-point correction 0.369930 Eh
Thermal correction to Energy 0.387756 Eh
Thermal correction to Enthalpy 0.388700 Eh
Thermal correction to Gibbs Free Energy 0.320989 Eh
Sum of electronic and zero-point Energies -791.092905 Eh
Sum of electronic and thermal Energies -791.075080 Eh
Sum of electronic and thermal Enthalpies -791.074136 Eh
Sum of electronic and thermal Free Energies -791.141846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7679 -1.0509 -0.3752 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5122 -119.5021 -114.9597 1.2303 2.3883 0.0766

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