GENERAL INFO

Title: 000186619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112370
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: -749.872098189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 1.3119 -0.2319 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8680 -98.0567 -118.5081 1.0488 -0.5013 1.2012

JOB |

Energies

Energy Value Units
SCF Done: -749.872103292 Eh
Zero-point correction 0.298646 Eh
Thermal correction to Energy 0.313599 Eh
Thermal correction to Enthalpy 0.314543 Eh
Thermal correction to Gibbs Free Energy 0.256055 Eh
Sum of electronic and zero-point Energies -749.573458 Eh
Sum of electronic and thermal Energies -749.558504 Eh
Sum of electronic and thermal Enthalpies -749.557560 Eh
Sum of electronic and thermal Free Energies -749.616048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2580 -1.3099 0.2425 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8051 -98.0787 -118.5283 -1.1958 0.5186 1.0386

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