GENERAL INFO

Title: 000287403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2
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: -728.995122708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 1.9504 1.2418 2.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1294 -98.7387 -108.6964 -3.1336 -1.6659 2.7135

JOB |

Energies

Energy Value Units
SCF Done: -728.995107327 Eh
Zero-point correction 0.301746 Eh
Thermal correction to Energy 0.316831 Eh
Thermal correction to Enthalpy 0.317776 Eh
Thermal correction to Gibbs Free Energy 0.260806 Eh
Sum of electronic and zero-point Energies -728.693362 Eh
Sum of electronic and thermal Energies -728.678276 Eh
Sum of electronic and thermal Enthalpies -728.677332 Eh
Sum of electronic and thermal Free Energies -728.734302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 1.9269 1.2927 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1313 -98.9138 -108.5718 -3.3849 -2.0786 2.9255

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