GENERAL INFO

Title: 000254709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N
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: -749.836250339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4556 -2.6101 -0.2396 2.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9422 -100.5982 -108.9797 -13.1670 -2.7068 -1.7964

JOB |

Energies

Energy Value Units
SCF Done: -749.836194275 Eh
Zero-point correction 0.294251 Eh
Thermal correction to Energy 0.310979 Eh
Thermal correction to Enthalpy 0.311923 Eh
Thermal correction to Gibbs Free Energy 0.249438 Eh
Sum of electronic and zero-point Energies -749.541944 Eh
Sum of electronic and thermal Energies -749.525215 Eh
Sum of electronic and thermal Enthalpies -749.524271 Eh
Sum of electronic and thermal Free Energies -749.586756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2257 -1.6451 1.1510 2.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8083 -105.9089 -112.1608 8.1848 -6.1088 1.3085

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