GENERAL INFO

Title: 000082092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.374246281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8272 1.9932 0.8522 2.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3573 -79.0890 -87.7960 -8.7565 0.0713 1.3946

JOB |

Energies

Energy Value Units
SCF Done: -558.374256561 Eh
Zero-point correction 0.244032 Eh
Thermal correction to Energy 0.256781 Eh
Thermal correction to Enthalpy 0.257726 Eh
Thermal correction to Gibbs Free Energy 0.203388 Eh
Sum of electronic and zero-point Energies -558.130225 Eh
Sum of electronic and thermal Energies -558.117475 Eh
Sum of electronic and thermal Enthalpies -558.116531 Eh
Sum of electronic and thermal Free Energies -558.170869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8057 -2.1391 -0.4498 2.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0738 -79.1903 -87.9279 9.1004 -1.8915 -0.4706

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