GENERAL INFO

Title: 000256312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162959
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: -596.368941466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8178 0.3537 0.2059 6.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1396 -96.2982 -79.3409 -1.7577 2.9109 3.6340

JOB |

Energies

Energy Value Units
SCF Done: -596.368953896 Eh
Zero-point correction 0.248098 Eh
Thermal correction to Energy 0.262163 Eh
Thermal correction to Enthalpy 0.263107 Eh
Thermal correction to Gibbs Free Energy 0.206050 Eh
Sum of electronic and zero-point Energies -596.120856 Eh
Sum of electronic and thermal Energies -596.106791 Eh
Sum of electronic and thermal Enthalpies -596.105846 Eh
Sum of electronic and thermal Free Energies -596.162904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8292 0.1091 -0.0043 6.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5749 -78.3002 -97.1987 -2.6902 -0.7463 0.1526

Report data Creative Commons License
This HTML file Creative Commons License