GENERAL INFO

Title: 000032485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.962255807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 -2.1694 -0.1121 2.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2466 -52.9901 -65.9601 0.6442 -1.8856 0.6790

JOB |

Energies

Energy Value Units
SCF Done: -404.962235125 Eh
Zero-point correction 0.197746 Eh
Thermal correction to Energy 0.208300 Eh
Thermal correction to Enthalpy 0.209244 Eh
Thermal correction to Gibbs Free Energy 0.162660 Eh
Sum of electronic and zero-point Energies -404.764489 Eh
Sum of electronic and thermal Energies -404.753935 Eh
Sum of electronic and thermal Enthalpies -404.752991 Eh
Sum of electronic and thermal Free Energies -404.799576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -2.1595 -0.2242 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3075 -53.4157 -65.8507 0.8997 -1.8396 1.3594

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