GENERAL INFO

Title: 000277535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N
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: -634.469264714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8641 -0.0043 1.2935 1.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4508 -92.3324 -92.1251 0.0042 -0.0887 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -634.469264785 Eh
Zero-point correction 0.252428 Eh
Thermal correction to Energy 0.265961 Eh
Thermal correction to Enthalpy 0.266906 Eh
Thermal correction to Gibbs Free Energy 0.210398 Eh
Sum of electronic and zero-point Energies -634.216837 Eh
Sum of electronic and thermal Energies -634.203303 Eh
Sum of electronic and thermal Enthalpies -634.202359 Eh
Sum of electronic and thermal Free Energies -634.258867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8595 0.0029 1.2966 1.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2977 -92.3323 -92.2257 0.0021 0.2273 0.0104

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