GENERAL INFO

Title: 000238312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145636
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: -482.245487601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1171 -1.3083 1.6519 2.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9110 -70.8926 -74.3373 7.4664 -3.7876 -0.8184

JOB |

Energies

Energy Value Units
SCF Done: -482.245469069 Eh
Zero-point correction 0.234058 Eh
Thermal correction to Energy 0.244973 Eh
Thermal correction to Enthalpy 0.245918 Eh
Thermal correction to Gibbs Free Energy 0.195674 Eh
Sum of electronic and zero-point Energies -482.011411 Eh
Sum of electronic and thermal Energies -482.000496 Eh
Sum of electronic and thermal Enthalpies -481.999551 Eh
Sum of electronic and thermal Free Energies -482.049795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0895 1.3554 1.6493 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2888 -71.0748 -74.4400 7.8246 3.9415 0.6227

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