GENERAL INFO

Title: 000281467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175859
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: -712.982393232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3092 -0.4989 -0.1660 0.6100

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0280 -101.9799 -106.2796 -0.2658 -2.9832 -2.1700

JOB |

Energies

Energy Value Units
SCF Done: -712.982406036 Eh
Zero-point correction 0.314768 Eh
Thermal correction to Energy 0.330041 Eh
Thermal correction to Enthalpy 0.330985 Eh
Thermal correction to Gibbs Free Energy 0.271720 Eh
Sum of electronic and zero-point Energies -712.667638 Eh
Sum of electronic and thermal Energies -712.652365 Eh
Sum of electronic and thermal Enthalpies -712.651421 Eh
Sum of electronic and thermal Free Energies -712.710686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 -0.4909 0.1985 0.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0229 -101.6588 -106.5378 0.1186 -3.0248 1.8421

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