GENERAL INFO

Title: 000282773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177673
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: -672.576745554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 1.6067 0.0240 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3709 -84.6032 -105.9990 3.3069 -0.0037 0.4731

JOB |

Energies

Energy Value Units
SCF Done: -672.576750910 Eh
Zero-point correction 0.265470 Eh
Thermal correction to Energy 0.278221 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.226719 Eh
Sum of electronic and zero-point Energies -672.311281 Eh
Sum of electronic and thermal Energies -672.298530 Eh
Sum of electronic and thermal Enthalpies -672.297585 Eh
Sum of electronic and thermal Free Energies -672.350032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8459 -1.6122 -0.0254 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5375 -84.6348 -105.9983 -3.5412 0.0012 0.4878

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