GENERAL INFO

Title: 000174109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -558.351536278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2889 -0.9597 -0.9708 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8951 -75.4182 -84.7819 0.7060 -4.6932 1.2925

JOB |

Energies

Energy Value Units
SCF Done: -558.351540262 Eh
Zero-point correction 0.243429 Eh
Thermal correction to Energy 0.256145 Eh
Thermal correction to Enthalpy 0.257090 Eh
Thermal correction to Gibbs Free Energy 0.205058 Eh
Sum of electronic and zero-point Energies -558.108111 Eh
Sum of electronic and thermal Energies -558.095395 Eh
Sum of electronic and thermal Enthalpies -558.094451 Eh
Sum of electronic and thermal Free Energies -558.146482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3290 -0.0813 -1.2306 4.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8961 -76.6207 -85.6070 5.0677 -5.5754 2.1709

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