GENERAL INFO

Title: 000032394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.472968001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7910 -0.8549 -0.8149 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6661 -88.2646 -95.8855 -0.9623 -1.1582 -3.0991

JOB |

Energies

Energy Value Units
SCF Done: -634.472957870 Eh
Zero-point correction 0.257990 Eh
Thermal correction to Energy 0.270781 Eh
Thermal correction to Enthalpy 0.271725 Eh
Thermal correction to Gibbs Free Energy 0.218503 Eh
Sum of electronic and zero-point Energies -634.214968 Eh
Sum of electronic and thermal Energies -634.202177 Eh
Sum of electronic and thermal Enthalpies -634.201233 Eh
Sum of electronic and thermal Free Energies -634.254454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8029 -0.6062 1.0040 1.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7748 -87.3935 -96.9188 0.2513 -1.4647 1.1828

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