GENERAL INFO

Title: 000261742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N
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: -479.874915145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9372 1.0300 0.0000 3.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1207 -59.7059 -74.7252 4.7249 0.0011 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -479.874900122 Eh
Zero-point correction 0.187857 Eh
Thermal correction to Energy 0.197946 Eh
Thermal correction to Enthalpy 0.198890 Eh
Thermal correction to Gibbs Free Energy 0.152887 Eh
Sum of electronic and zero-point Energies -479.687043 Eh
Sum of electronic and thermal Energies -479.676954 Eh
Sum of electronic and thermal Enthalpies -479.676010 Eh
Sum of electronic and thermal Free Energies -479.722013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1765 -2.8818 0.0000 3.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2294 -73.8725 -74.7252 5.4934 -0.0029 -0.0012

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