GENERAL INFO

Title: 000271134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N
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: -482.227677864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4195 -0.5687 0.8249 3.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2578 -65.8616 -75.5496 -1.5482 0.9516 2.6609

JOB |

Energies

Energy Value Units
SCF Done: -482.227713851 Eh
Zero-point correction 0.230114 Eh
Thermal correction to Energy 0.242853 Eh
Thermal correction to Enthalpy 0.243798 Eh
Thermal correction to Gibbs Free Energy 0.188759 Eh
Sum of electronic and zero-point Energies -481.997600 Eh
Sum of electronic and thermal Energies -481.984860 Eh
Sum of electronic and thermal Enthalpies -481.983916 Eh
Sum of electronic and thermal Free Energies -482.038955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4450 0.4679 0.7806 3.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6444 -65.3909 -75.9714 -1.6231 -0.9488 -1.4211

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