GENERAL INFO

Title: 000298982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N
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: -558.369961665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5060 0.0213 1.1623 1.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2087 -75.8439 -91.2547 -1.3207 7.6239 5.2016

JOB |

Energies

Energy Value Units
SCF Done: -558.369933941 Eh
Zero-point correction 0.244986 Eh
Thermal correction to Energy 0.257672 Eh
Thermal correction to Enthalpy 0.258617 Eh
Thermal correction to Gibbs Free Energy 0.206282 Eh
Sum of electronic and zero-point Energies -558.124948 Eh
Sum of electronic and thermal Energies -558.112261 Eh
Sum of electronic and thermal Enthalpies -558.111317 Eh
Sum of electronic and thermal Free Energies -558.163652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5675 0.0213 1.1334 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6977 -76.0319 -91.7818 -1.2756 -6.5966 -5.4310

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