GENERAL INFO

Title: 000081728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -557.170394371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2816 0.3438 -0.8973 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3284 -76.4211 -78.5211 -1.7281 -2.9268 1.0726

JOB |

Energies

Energy Value Units
SCF Done: -557.170388468 Eh
Zero-point correction 0.221280 Eh
Thermal correction to Energy 0.233561 Eh
Thermal correction to Enthalpy 0.234505 Eh
Thermal correction to Gibbs Free Energy 0.179947 Eh
Sum of electronic and zero-point Energies -556.949108 Eh
Sum of electronic and thermal Energies -556.936827 Eh
Sum of electronic and thermal Enthalpies -556.935883 Eh
Sum of electronic and thermal Free Energies -556.990441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3216 -0.5257 -0.6804 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3032 -77.0398 -78.7619 -4.7698 -0.0627 -0.4136

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