GENERAL INFO

Title: 000144614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1
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: -749.817196054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2768 0.0002 2.2048 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1935 -99.2711 -114.2121 0.0010 14.6898 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -749.817245881 Eh
Zero-point correction 0.298787 Eh
Thermal correction to Energy 0.313031 Eh
Thermal correction to Enthalpy 0.313975 Eh
Thermal correction to Gibbs Free Energy 0.258343 Eh
Sum of electronic and zero-point Energies -749.518459 Eh
Sum of electronic and thermal Energies -749.504215 Eh
Sum of electronic and thermal Enthalpies -749.503270 Eh
Sum of electronic and thermal Free Energies -749.558903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 0.0003 -2.2184 2.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2089 -99.2696 -116.2313 0.0011 -14.2323 0.0013

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