GENERAL INFO

Title: 000222971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132210
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: -558.390387857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9596 1.7708 -0.2858 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3562 -72.0396 -88.2876 0.5128 1.2481 -0.9295

JOB |

Energies

Energy Value Units
SCF Done: -558.390382948 Eh
Zero-point correction 0.246899 Eh
Thermal correction to Energy 0.258410 Eh
Thermal correction to Enthalpy 0.259354 Eh
Thermal correction to Gibbs Free Energy 0.210038 Eh
Sum of electronic and zero-point Energies -558.143484 Eh
Sum of electronic and thermal Energies -558.131973 Eh
Sum of electronic and thermal Enthalpies -558.131028 Eh
Sum of electronic and thermal Free Energies -558.180345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9459 -1.7885 -0.2683 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9114 -72.0224 -88.2938 0.8076 -1.2578 0.7808

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