GENERAL INFO

Title: 000146901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.256239943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1280 1.8979 0.0528 1.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2978 -72.6579 -94.8658 -2.7662 0.0195 0.2454

JOB |

Energies

Energy Value Units
SCF Done: -595.256232022 Eh
Zero-point correction 0.228046 Eh
Thermal correction to Energy 0.240731 Eh
Thermal correction to Enthalpy 0.241676 Eh
Thermal correction to Gibbs Free Energy 0.188654 Eh
Sum of electronic and zero-point Energies -595.028186 Eh
Sum of electronic and thermal Energies -595.015501 Eh
Sum of electronic and thermal Enthalpies -595.014556 Eh
Sum of electronic and thermal Free Energies -595.067578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0290 1.9024 0.0268 1.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9943 -73.0756 -94.8684 -3.1790 -0.0207 -0.0311

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