GENERAL INFO

Title: 000201917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.850397537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5181 0.0675 0.0314 5.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2508 -68.8423 -96.1389 0.0550 -0.7713 2.6721

JOB |

Energies

Energy Value Units
SCF Done: -634.850396252 Eh
Zero-point correction 0.266600 Eh
Thermal correction to Energy 0.281695 Eh
Thermal correction to Enthalpy 0.282640 Eh
Thermal correction to Gibbs Free Energy 0.222453 Eh
Sum of electronic and zero-point Energies -634.583796 Eh
Sum of electronic and thermal Energies -634.568701 Eh
Sum of electronic and thermal Enthalpies -634.567757 Eh
Sum of electronic and thermal Free Energies -634.627943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0415 -0.0652 -0.0236 5.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2932 -68.8478 -96.1390 -0.1237 0.4895 2.6992

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