GENERAL INFO

Title: 000069873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49587
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: -482.245340690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 -0.3487 0.3612 0.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2394 -70.9151 -69.5871 1.5194 -1.8880 -4.4786

JOB |

Energies

Energy Value Units
SCF Done: -482.245229976 Eh
Zero-point correction 0.235331 Eh
Thermal correction to Energy 0.245731 Eh
Thermal correction to Enthalpy 0.246676 Eh
Thermal correction to Gibbs Free Energy 0.198786 Eh
Sum of electronic and zero-point Energies -482.009899 Eh
Sum of electronic and thermal Energies -481.999499 Eh
Sum of electronic and thermal Enthalpies -481.998554 Eh
Sum of electronic and thermal Free Energies -482.046444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 0.4625 -0.2080 0.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9916 -66.9396 -73.5978 2.3115 -0.7927 -3.0439

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