GENERAL INFO

Title: 000175291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107172
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: -482.201624545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4317 -2.4590 1.9385 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4015 -75.7517 -73.2030 10.1625 -7.3730 2.5812

JOB |

Energies

Energy Value Units
SCF Done: -482.201624596 Eh
Zero-point correction 0.232608 Eh
Thermal correction to Energy 0.243625 Eh
Thermal correction to Enthalpy 0.244569 Eh
Thermal correction to Gibbs Free Energy 0.195134 Eh
Sum of electronic and zero-point Energies -481.969017 Eh
Sum of electronic and thermal Energies -481.957999 Eh
Sum of electronic and thermal Enthalpies -481.957055 Eh
Sum of electronic and thermal Free Energies -482.006490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3366 2.6715 1.7668 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1153 -77.0329 -72.7876 11.0931 6.7475 -2.6239

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