GENERAL INFO

Title: 000075148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49297
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: -558.348672027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6362 3.8108 -0.5558 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5272 -89.8244 -85.1930 6.2864 -0.9122 0.2701

JOB |

Energies

Energy Value Units
SCF Done: -558.348599817 Eh
Zero-point correction 0.244827 Eh
Thermal correction to Energy 0.257058 Eh
Thermal correction to Enthalpy 0.258002 Eh
Thermal correction to Gibbs Free Energy 0.206399 Eh
Sum of electronic and zero-point Energies -558.103773 Eh
Sum of electronic and thermal Energies -558.091542 Eh
Sum of electronic and thermal Enthalpies -558.090597 Eh
Sum of electronic and thermal Free Energies -558.142201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5343 -3.8665 0.0148 3.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0771 -90.4344 -85.2127 -5.5483 -0.0457 0.0629

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