GENERAL INFO

Title: 000268614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N
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: -711.797193118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5603 -2.7238 0.0826 2.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3867 -103.8351 -109.0623 6.7809 -1.2211 -1.4034

JOB |

Energies

Energy Value Units
SCF Done: -711.797166797 Eh
Zero-point correction 0.292100 Eh
Thermal correction to Energy 0.306218 Eh
Thermal correction to Enthalpy 0.307162 Eh
Thermal correction to Gibbs Free Energy 0.252231 Eh
Sum of electronic and zero-point Energies -711.505067 Eh
Sum of electronic and thermal Energies -711.490949 Eh
Sum of electronic and thermal Enthalpies -711.490005 Eh
Sum of electronic and thermal Free Energies -711.544935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 -2.7091 0.0178 2.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1899 -104.4601 -109.1196 6.1650 -1.1456 -1.2607

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