GENERAL INFO

Title: 000224018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131329
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: -481.043840391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1415 -1.9737 -1.0005 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0906 -71.3156 -71.0747 -2.2059 -0.3428 -5.8212

JOB |

Energies

Energy Value Units
SCF Done: -481.043838625 Eh
Zero-point correction 0.210798 Eh
Thermal correction to Energy 0.221355 Eh
Thermal correction to Enthalpy 0.222299 Eh
Thermal correction to Gibbs Free Energy 0.172638 Eh
Sum of electronic and zero-point Energies -480.833041 Eh
Sum of electronic and thermal Energies -480.822484 Eh
Sum of electronic and thermal Enthalpies -480.821539 Eh
Sum of electronic and thermal Free Energies -480.871200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 -0.9265 2.0130 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6095 -65.4264 -76.6242 1.4363 -2.2566 1.3113

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