GENERAL INFO

Title: 000028882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.372978477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1365 -0.8775 -0.6011 1.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6861 -77.8331 -85.1822 4.0931 -0.4713 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -558.372950042 Eh
Zero-point correction 0.244689 Eh
Thermal correction to Energy 0.256570 Eh
Thermal correction to Enthalpy 0.257514 Eh
Thermal correction to Gibbs Free Energy 0.207299 Eh
Sum of electronic and zero-point Energies -558.128261 Eh
Sum of electronic and thermal Energies -558.116380 Eh
Sum of electronic and thermal Enthalpies -558.115436 Eh
Sum of electronic and thermal Free Energies -558.165651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 -0.6168 0.8689 1.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7361 -78.7816 -84.2754 -3.8141 0.9532 -2.4532

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