GENERAL INFO

Title: 000258736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.771579851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9552 1.1868 -0.0383 2.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8836 -84.6637 -108.3341 -7.9243 0.0826 -1.0442

JOB |

Energies

Energy Value Units
SCF Done: -689.771562583 Eh
Zero-point correction 0.272100 Eh
Thermal correction to Energy 0.287550 Eh
Thermal correction to Enthalpy 0.288494 Eh
Thermal correction to Gibbs Free Energy 0.229276 Eh
Sum of electronic and zero-point Energies -689.499463 Eh
Sum of electronic and thermal Energies -689.484013 Eh
Sum of electronic and thermal Enthalpies -689.483069 Eh
Sum of electronic and thermal Free Energies -689.542287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9045 1.2670 0.0381 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6996 -85.2990 -108.3833 -7.9182 0.0056 -0.0355

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