GENERAL INFO

Title: 000291078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.505203985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2064 -1.6032 0.0556 2.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8525 -90.1076 -103.1834 -0.9159 0.8923 -2.6036

JOB |

Energies

Energy Value Units
SCF Done: -672.505217639 Eh
Zero-point correction 0.259170 Eh
Thermal correction to Energy 0.274286 Eh
Thermal correction to Enthalpy 0.275230 Eh
Thermal correction to Gibbs Free Energy 0.214854 Eh
Sum of electronic and zero-point Energies -672.246048 Eh
Sum of electronic and thermal Energies -672.230932 Eh
Sum of electronic and thermal Enthalpies -672.229988 Eh
Sum of electronic and thermal Free Energies -672.290363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2195 1.5933 -0.0535 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7766 -89.9113 -103.5137 -1.0308 -0.5959 1.7036

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