GENERAL INFO

Title: 000109638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85144
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: -558.372827391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8210 -2.2160 0.0006 2.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7620 -80.1539 -88.1381 -7.6128 0.0026 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -558.372827764 Eh
Zero-point correction 0.243393 Eh
Thermal correction to Energy 0.255898 Eh
Thermal correction to Enthalpy 0.256842 Eh
Thermal correction to Gibbs Free Energy 0.205364 Eh
Sum of electronic and zero-point Energies -558.129435 Eh
Sum of electronic and thermal Energies -558.116930 Eh
Sum of electronic and thermal Enthalpies -558.115985 Eh
Sum of electronic and thermal Free Energies -558.167464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8326 2.2065 0.0000 2.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5285 -80.2237 -88.1380 8.1056 0.0001 0.0000

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