GENERAL INFO

Title: 000279126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N
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: -635.659329243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8514 0.8023 0.5230 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3216 -85.6525 -95.4995 -0.3722 0.1042 0.7538

JOB |

Energies

Energy Value Units
SCF Done: -635.659330066 Eh
Zero-point correction 0.278250 Eh
Thermal correction to Energy 0.292893 Eh
Thermal correction to Enthalpy 0.293838 Eh
Thermal correction to Gibbs Free Energy 0.234890 Eh
Sum of electronic and zero-point Energies -635.381080 Eh
Sum of electronic and thermal Energies -635.366437 Eh
Sum of electronic and thermal Enthalpies -635.365492 Eh
Sum of electronic and thermal Free Energies -635.424440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 1.0339 -0.4849 1.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7887 -86.4593 -95.5484 1.7144 -0.0076 -0.2661

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