GENERAL INFO

Title: 000292573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.679465155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2503 -0.3859 -0.1933 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0444 -92.3767 -95.1353 1.6412 0.6173 -3.7014

JOB |

Energies

Energy Value Units
SCF Done: -635.679452936 Eh
Zero-point correction 0.276267 Eh
Thermal correction to Energy 0.292021 Eh
Thermal correction to Enthalpy 0.292965 Eh
Thermal correction to Gibbs Free Energy 0.229949 Eh
Sum of electronic and zero-point Energies -635.403186 Eh
Sum of electronic and thermal Energies -635.387432 Eh
Sum of electronic and thermal Enthalpies -635.386488 Eh
Sum of electronic and thermal Free Energies -635.449504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2568 -0.1849 -0.3500 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9899 -89.8592 -97.7073 0.9113 1.2367 0.7010

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