GENERAL INFO

Title: 000286650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -713.007729940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9029 1.8710 0.0004 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0922 -94.6759 -111.0763 -2.2102 -0.0005 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -713.007734742 Eh
Zero-point correction 0.319326 Eh
Thermal correction to Energy 0.332154 Eh
Thermal correction to Enthalpy 0.333098 Eh
Thermal correction to Gibbs Free Energy 0.281095 Eh
Sum of electronic and zero-point Energies -712.688409 Eh
Sum of electronic and thermal Energies -712.675581 Eh
Sum of electronic and thermal Enthalpies -712.674636 Eh
Sum of electronic and thermal Free Energies -712.726640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8932 1.8807 0.0000 2.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4768 -94.6976 -111.0763 -2.4649 0.0000 -0.0001

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