GENERAL INFO

Title: 000205557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124679
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: -712.964552933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -0.3109 -0.1590 0.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0063 -100.9807 -107.0062 -0.0346 0.1871 -0.2080

JOB |

Energies

Energy Value Units
SCF Done: -712.964538349 Eh
Zero-point correction 0.314062 Eh
Thermal correction to Energy 0.329283 Eh
Thermal correction to Enthalpy 0.330227 Eh
Thermal correction to Gibbs Free Energy 0.271873 Eh
Sum of electronic and zero-point Energies -712.650476 Eh
Sum of electronic and thermal Energies -712.635256 Eh
Sum of electronic and thermal Enthalpies -712.634311 Eh
Sum of electronic and thermal Free Energies -712.692666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0903 -0.3046 -0.1661 0.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0008 -100.9231 -107.0167 0.0639 0.1870 -0.0662

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