GENERAL INFO

Title: 000144949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79683
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: -482.222843573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8376 0.0637 -0.6259 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5758 -67.4144 -76.4192 -0.9066 -0.8837 -0.1214

JOB |

Energies

Energy Value Units
SCF Done: -482.222843063 Eh
Zero-point correction 0.231243 Eh
Thermal correction to Energy 0.243298 Eh
Thermal correction to Enthalpy 0.244243 Eh
Thermal correction to Gibbs Free Energy 0.192056 Eh
Sum of electronic and zero-point Energies -481.991600 Eh
Sum of electronic and thermal Energies -481.979545 Eh
Sum of electronic and thermal Enthalpies -481.978600 Eh
Sum of electronic and thermal Free Energies -482.030787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 0.0670 0.6537 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7838 -67.4447 -76.3531 0.9924 -1.0566 0.2593

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