GENERAL INFO

Title: 000016733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12210
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: -479.887819702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 -1.9203 0.0035 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8205 -58.2667 -77.8846 3.0747 -0.0073 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -479.887805787 Eh
Zero-point correction 0.188634 Eh
Thermal correction to Energy 0.198852 Eh
Thermal correction to Enthalpy 0.199796 Eh
Thermal correction to Gibbs Free Energy 0.153743 Eh
Sum of electronic and zero-point Energies -479.699172 Eh
Sum of electronic and thermal Energies -479.688954 Eh
Sum of electronic and thermal Enthalpies -479.688010 Eh
Sum of electronic and thermal Free Energies -479.734063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3471 1.8786 0.0035 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8694 -58.6465 -77.8841 2.8816 0.0071 0.0117

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