GENERAL INFO

Title: 000248483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.456314749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6215 1.5336 -0.0370 2.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9425 -67.3697 -79.1126 -3.1481 0.0844 -0.1113

JOB |

Energies

Energy Value Units
SCF Done: -483.456321769 Eh
Zero-point correction 0.252655 Eh
Thermal correction to Energy 0.266276 Eh
Thermal correction to Enthalpy 0.267220 Eh
Thermal correction to Gibbs Free Energy 0.212927 Eh
Sum of electronic and zero-point Energies -483.203667 Eh
Sum of electronic and thermal Energies -483.190046 Eh
Sum of electronic and thermal Enthalpies -483.189102 Eh
Sum of electronic and thermal Free Energies -483.243395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5919 1.5647 0.0194 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9958 -67.4939 -79.1127 3.1205 0.0688 0.0388

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