GENERAL INFO

Title: 000025948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -596.439009570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9111 0.4011 -0.1520 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2103 -88.5255 -85.9723 0.0730 1.4438 0.6632

JOB |

Energies

Energy Value Units
SCF Done: -596.439023692 Eh
Zero-point correction 0.248338 Eh
Thermal correction to Energy 0.261742 Eh
Thermal correction to Enthalpy 0.262686 Eh
Thermal correction to Gibbs Free Energy 0.209059 Eh
Sum of electronic and zero-point Energies -596.190686 Eh
Sum of electronic and thermal Energies -596.177282 Eh
Sum of electronic and thermal Enthalpies -596.176338 Eh
Sum of electronic and thermal Free Energies -596.229965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9089 0.4194 0.1437 2.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7609 -88.4695 -86.0285 -0.2121 1.7262 -0.8292

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