GENERAL INFO

Title: 000271138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.478716060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9707 2.2123 -0.4538 2.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4265 -81.2205 -73.4163 -6.9955 -0.2012 2.2994

JOB |

Energies

Energy Value Units
SCF Done: -521.478707286 Eh
Zero-point correction 0.257556 Eh
Thermal correction to Energy 0.271579 Eh
Thermal correction to Enthalpy 0.272523 Eh
Thermal correction to Gibbs Free Energy 0.215398 Eh
Sum of electronic and zero-point Energies -521.221151 Eh
Sum of electronic and thermal Energies -521.207128 Eh
Sum of electronic and thermal Enthalpies -521.206184 Eh
Sum of electronic and thermal Free Energies -521.263309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8194 2.3752 -0.1793 2.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0583 -82.6941 -73.8897 -8.0652 -2.4959 0.9304

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