GENERAL INFO

Title: 000095334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -441.786084083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8349 1.9532 -3.0449 4.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7130 -69.9847 -65.5918 -4.6928 8.3997 4.9103

JOB |

Energies

Energy Value Units
SCF Done: -441.786078787 Eh
Zero-point correction 0.180367 Eh
Thermal correction to Energy 0.190919 Eh
Thermal correction to Enthalpy 0.191863 Eh
Thermal correction to Gibbs Free Energy 0.143322 Eh
Sum of electronic and zero-point Energies -441.605712 Eh
Sum of electronic and thermal Energies -441.595160 Eh
Sum of electronic and thermal Enthalpies -441.594215 Eh
Sum of electronic and thermal Free Energies -441.642757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7414 -3.6072 0.6383 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9260 -70.0558 -65.8676 -8.7129 0.8932 6.0479

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