GENERAL INFO

Title: 000222844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132320
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: -672.564807673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1246 1.2626 -0.1968 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4315 -85.0835 -107.3692 -0.1546 -0.5596 1.4557

JOB |

Energies

Energy Value Units
SCF Done: -672.564807797 Eh
Zero-point correction 0.261541 Eh
Thermal correction to Energy 0.276206 Eh
Thermal correction to Enthalpy 0.277150 Eh
Thermal correction to Gibbs Free Energy 0.219657 Eh
Sum of electronic and zero-point Energies -672.303267 Eh
Sum of electronic and thermal Energies -672.288602 Eh
Sum of electronic and thermal Enthalpies -672.287657 Eh
Sum of electronic and thermal Free Energies -672.345151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1290 1.2608 -0.1816 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2882 -85.0945 -107.4114 -0.1330 -0.1970 1.2714

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