GENERAL INFO

Title: 000022647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18994
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: -634.498468485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.8370 0.0005 0.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7894 -80.3569 -101.9132 -0.0004 0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -634.498468485 Eh
Zero-point correction 0.256409 Eh
Thermal correction to Energy 0.269683 Eh
Thermal correction to Enthalpy 0.270628 Eh
Thermal correction to Gibbs Free Energy 0.217160 Eh
Sum of electronic and zero-point Energies -634.242060 Eh
Sum of electronic and thermal Energies -634.228785 Eh
Sum of electronic and thermal Enthalpies -634.227841 Eh
Sum of electronic and thermal Free Energies -634.281308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.8370 0.0005 0.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7894 -80.2575 -101.9132 -0.0003 0.0001 0.0013

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