GENERAL INFO

Title: 000292893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191017
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: -596.423317784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3829 -0.3102 1.3361 1.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0820 -85.6496 -83.0100 -5.2123 2.0946 -0.9536

JOB |

Energies

Energy Value Units
SCF Done: -596.423198399 Eh
Zero-point correction 0.249315 Eh
Thermal correction to Energy 0.262249 Eh
Thermal correction to Enthalpy 0.263193 Eh
Thermal correction to Gibbs Free Energy 0.206509 Eh
Sum of electronic and zero-point Energies -596.173883 Eh
Sum of electronic and thermal Energies -596.160950 Eh
Sum of electronic and thermal Enthalpies -596.160005 Eh
Sum of electronic and thermal Free Energies -596.216689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4285 1.1998 -0.5619 1.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1760 -83.4067 -85.5426 -1.2709 5.5156 -1.5085

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