GENERAL INFO

Title: 000170432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102415
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: -481.072532286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8722 0.9892 -0.2309 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0978 -64.6712 -76.5907 0.9035 -1.5702 -1.9126

JOB |

Energies

Energy Value Units
SCF Done: -481.072536610 Eh
Zero-point correction 0.210346 Eh
Thermal correction to Energy 0.221272 Eh
Thermal correction to Enthalpy 0.222217 Eh
Thermal correction to Gibbs Free Energy 0.173989 Eh
Sum of electronic and zero-point Energies -480.862190 Eh
Sum of electronic and thermal Energies -480.851264 Eh
Sum of electronic and thermal Enthalpies -480.850320 Eh
Sum of electronic and thermal Free Energies -480.898547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8829 0.9604 -0.2207 3.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8866 -64.8427 -76.5480 0.6098 -1.4736 -2.0876

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