GENERAL INFO

Title: 000190027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116703
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: -634.518900800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 -1.5337 0.0771 1.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1651 -80.3151 -101.3247 -2.2416 0.9150 -1.9919

JOB |

Energies

Energy Value Units
SCF Done: -634.518904425 Eh
Zero-point correction 0.256662 Eh
Thermal correction to Energy 0.270350 Eh
Thermal correction to Enthalpy 0.271294 Eh
Thermal correction to Gibbs Free Energy 0.216871 Eh
Sum of electronic and zero-point Energies -634.262242 Eh
Sum of electronic and thermal Energies -634.248554 Eh
Sum of electronic and thermal Enthalpies -634.247610 Eh
Sum of electronic and thermal Free Energies -634.302034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 -1.4691 -0.0933 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9467 -80.7602 -101.2725 2.5862 1.0114 2.2415

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