GENERAL INFO

Title: 000296054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N
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: -596.423555221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3393 1.5796 0.4903 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2493 -82.6700 -86.5580 -0.4459 -2.5435 1.9008

JOB |

Energies

Energy Value Units
SCF Done: -596.423561414 Eh
Zero-point correction 0.250455 Eh
Thermal correction to Energy 0.263769 Eh
Thermal correction to Enthalpy 0.264714 Eh
Thermal correction to Gibbs Free Energy 0.209801 Eh
Sum of electronic and zero-point Energies -596.173106 Eh
Sum of electronic and thermal Energies -596.159792 Eh
Sum of electronic and thermal Enthalpies -596.158848 Eh
Sum of electronic and thermal Free Energies -596.213760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5358 1.4719 0.0643 2.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4497 -82.5382 -87.5072 1.7883 -2.3743 -0.1750

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