GENERAL INFO

Title: 000223258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N
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: -558.339864883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9930 -3.5799 -1.9693 4.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5830 -102.2703 -77.6470 -0.3737 1.8665 -6.7511

JOB |

Energies

Energy Value Units
SCF Done: -558.339884503 Eh
Zero-point correction 0.244167 Eh
Thermal correction to Energy 0.256778 Eh
Thermal correction to Enthalpy 0.257722 Eh
Thermal correction to Gibbs Free Energy 0.204472 Eh
Sum of electronic and zero-point Energies -558.095717 Eh
Sum of electronic and thermal Energies -558.083106 Eh
Sum of electronic and thermal Enthalpies -558.082162 Eh
Sum of electronic and thermal Free Energies -558.135412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8534 -3.5801 2.0328 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7652 -102.4937 -77.8835 -0.2488 1.9413 7.2352

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