GENERAL INFO

Title: 000093179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -482.228045658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.6472 -1.3785 1.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1335 -66.9782 -75.5591 -0.0020 0.0016 -3.7662

JOB |

Energies

Energy Value Units
SCF Done: -482.228036326 Eh
Zero-point correction 0.229698 Eh
Thermal correction to Energy 0.241542 Eh
Thermal correction to Enthalpy 0.242486 Eh
Thermal correction to Gibbs Free Energy 0.191980 Eh
Sum of electronic and zero-point Energies -481.998339 Eh
Sum of electronic and thermal Energies -481.986495 Eh
Sum of electronic and thermal Enthalpies -481.985551 Eh
Sum of electronic and thermal Free Energies -482.036057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.5132 -1.4337 1.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1337 -67.7980 -74.7218 -0.0021 -0.0008 4.4812

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