GENERAL INFO

Title: 000127247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -559.543148451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5174 2.6272 -2.3175 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8987 -90.2929 -83.6239 -10.7861 10.5733 1.6606

JOB |

Energies

Energy Value Units
SCF Done: -559.543098433 Eh
Zero-point correction 0.263004 Eh
Thermal correction to Energy 0.278073 Eh
Thermal correction to Enthalpy 0.279018 Eh
Thermal correction to Gibbs Free Energy 0.219135 Eh
Sum of electronic and zero-point Energies -559.280094 Eh
Sum of electronic and thermal Energies -559.265025 Eh
Sum of electronic and thermal Enthalpies -559.264081 Eh
Sum of electronic and thermal Free Energies -559.323963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4485 -3.2464 1.4393 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9864 -91.9684 -82.0945 13.4046 -6.9748 -0.9512

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