GENERAL INFO

Title: 000021168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14503
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: -479.890074190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9578 -0.6545 0.0025 3.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9719 -59.8969 -77.8915 2.8910 -0.0109 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -479.890073038 Eh
Zero-point correction 0.188708 Eh
Thermal correction to Energy 0.198836 Eh
Thermal correction to Enthalpy 0.199780 Eh
Thermal correction to Gibbs Free Energy 0.153991 Eh
Sum of electronic and zero-point Energies -479.701365 Eh
Sum of electronic and thermal Energies -479.691237 Eh
Sum of electronic and thermal Enthalpies -479.690293 Eh
Sum of electronic and thermal Free Energies -479.736082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9532 0.6754 0.0025 3.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6600 -59.8570 -77.8915 2.8489 0.0104 0.0052

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