GENERAL INFO

Title: 000008355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -479.865499052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3261 -0.9509 0.4702 1.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0830 -58.3466 -76.6813 2.2660 -4.3719 -0.6623

JOB |

Energies

Energy Value Units
SCF Done: -479.865541436 Eh
Zero-point correction 0.189267 Eh
Thermal correction to Energy 0.199262 Eh
Thermal correction to Enthalpy 0.200206 Eh
Thermal correction to Gibbs Free Energy 0.153984 Eh
Sum of electronic and zero-point Energies -479.676274 Eh
Sum of electronic and thermal Energies -479.666280 Eh
Sum of electronic and thermal Enthalpies -479.665335 Eh
Sum of electronic and thermal Free Energies -479.711557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -0.9779 -0.4854 1.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2344 -59.1046 -76.8642 -2.7603 -4.1085 0.2387

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