GENERAL INFO

Title: 000104638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -596.418348457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6639 2.7485 0.9687 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2752 -95.6736 -85.9623 8.9363 3.6915 0.2902

JOB |

Energies

Energy Value Units
SCF Done: -596.418352883 Eh
Zero-point correction 0.249724 Eh
Thermal correction to Energy 0.263187 Eh
Thermal correction to Enthalpy 0.264131 Eh
Thermal correction to Gibbs Free Energy 0.208288 Eh
Sum of electronic and zero-point Energies -596.168628 Eh
Sum of electronic and thermal Energies -596.155166 Eh
Sum of electronic and thermal Enthalpies -596.154222 Eh
Sum of electronic and thermal Free Energies -596.210065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3148 3.0564 0.4393 3.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2313 -98.0462 -86.3287 7.9380 2.1544 1.9333

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