GENERAL INFO

Title: 000249722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N
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: -481.037389292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5368 -3.4011 1.9023 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9253 -82.9889 -68.1602 6.9717 -4.4943 5.3258

JOB |

Energies

Energy Value Units
SCF Done: -481.037362221 Eh
Zero-point correction 0.207548 Eh
Thermal correction to Energy 0.219605 Eh
Thermal correction to Enthalpy 0.220549 Eh
Thermal correction to Gibbs Free Energy 0.168452 Eh
Sum of electronic and zero-point Energies -480.829815 Eh
Sum of electronic and thermal Energies -480.817758 Eh
Sum of electronic and thermal Enthalpies -480.816813 Eh
Sum of electronic and thermal Free Energies -480.868911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3743 -3.9403 0.3666 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9677 -84.3941 -68.0166 -7.2807 0.1567 5.5761

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