GENERAL INFO

Title: 000015427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12443
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: -481.056329135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 2.4920 0.0013 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6026 -72.2058 -74.3006 1.7904 0.0026 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -481.056328672 Eh
Zero-point correction 0.208557 Eh
Thermal correction to Energy 0.219664 Eh
Thermal correction to Enthalpy 0.220608 Eh
Thermal correction to Gibbs Free Energy 0.172651 Eh
Sum of electronic and zero-point Energies -480.847772 Eh
Sum of electronic and thermal Energies -480.836665 Eh
Sum of electronic and thermal Enthalpies -480.835721 Eh
Sum of electronic and thermal Free Energies -480.883678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1531 -2.4730 0.0013 2.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8179 -72.5301 -74.3007 1.2556 -0.0023 0.0004

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