GENERAL INFO

Title: 000151057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -481.016790269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.6503 -0.4716 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3481 -80.3219 -74.9325 -0.0007 0.0005 1.3871

JOB |

Energies

Energy Value Units
SCF Done: -481.016807067 Eh
Zero-point correction 0.207626 Eh
Thermal correction to Energy 0.219869 Eh
Thermal correction to Enthalpy 0.220813 Eh
Thermal correction to Gibbs Free Energy 0.169182 Eh
Sum of electronic and zero-point Energies -480.809181 Eh
Sum of electronic and thermal Energies -480.796938 Eh
Sum of electronic and thermal Enthalpies -480.795994 Eh
Sum of electronic and thermal Free Energies -480.847625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.5997 0.7683 3.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3481 -80.1607 -75.2767 -0.0024 -0.0005 -2.0100

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