GENERAL INFO

Title: 000007098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1
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: -635.661135116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2804 -1.5497 -0.4092 2.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2271 -91.0340 -93.0057 -0.1646 -4.8524 0.5359

JOB |

Energies

Energy Value Units
SCF Done: -635.661117511 Eh
Zero-point correction 0.278326 Eh
Thermal correction to Energy 0.292776 Eh
Thermal correction to Enthalpy 0.293721 Eh
Thermal correction to Gibbs Free Energy 0.235390 Eh
Sum of electronic and zero-point Energies -635.382792 Eh
Sum of electronic and thermal Energies -635.368341 Eh
Sum of electronic and thermal Enthalpies -635.367397 Eh
Sum of electronic and thermal Free Energies -635.425728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2733 1.6082 -0.0300 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1611 -91.2006 -94.0692 1.8957 4.2626 -0.3439

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