GENERAL INFO

Title: 000273803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N
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: -751.073250533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6737 1.9329 0.0832 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3977 -97.7006 -118.7570 -4.7933 -1.5951 1.4667

JOB |

Energies

Energy Value Units
SCF Done: -751.073237518 Eh
Zero-point correction 0.320019 Eh
Thermal correction to Energy 0.336062 Eh
Thermal correction to Enthalpy 0.337006 Eh
Thermal correction to Gibbs Free Energy 0.277032 Eh
Sum of electronic and zero-point Energies -750.753219 Eh
Sum of electronic and thermal Energies -750.737176 Eh
Sum of electronic and thermal Enthalpies -750.736232 Eh
Sum of electronic and thermal Free Energies -750.796205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6395 1.9445 0.0851 2.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4014 -97.9915 -118.7530 -5.1676 -1.6627 1.4360

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