GENERAL INFO

Title: 000295550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186966
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: -482.266600288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 1.4326 -0.2484 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4672 -66.1504 -77.0305 0.6805 0.6425 1.5222

JOB |

Energies

Energy Value Units
SCF Done: -482.266617359 Eh
Zero-point correction 0.231896 Eh
Thermal correction to Energy 0.243676 Eh
Thermal correction to Enthalpy 0.244620 Eh
Thermal correction to Gibbs Free Energy 0.194865 Eh
Sum of electronic and zero-point Energies -482.034721 Eh
Sum of electronic and thermal Energies -482.022942 Eh
Sum of electronic and thermal Enthalpies -482.021998 Eh
Sum of electronic and thermal Free Energies -482.071752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 -1.5113 -0.2427 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6282 -66.3776 -77.0320 0.9546 -0.6770 -1.4788

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