GENERAL INFO

Title: 000231502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N
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: -441.803772872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1651 -0.4064 0.1173 2.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3457 -55.6888 -67.8491 -0.9783 0.8150 -0.2548

JOB |

Energies

Energy Value Units
SCF Done: -441.803772252 Eh
Zero-point correction 0.182764 Eh
Thermal correction to Energy 0.191856 Eh
Thermal correction to Enthalpy 0.192800 Eh
Thermal correction to Gibbs Free Energy 0.148900 Eh
Sum of electronic and zero-point Energies -441.621009 Eh
Sum of electronic and thermal Energies -441.611917 Eh
Sum of electronic and thermal Enthalpies -441.610972 Eh
Sum of electronic and thermal Free Energies -441.654872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1711 -0.3682 0.1330 2.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1357 -55.6599 -67.8571 -0.7304 0.8192 -0.3290

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