GENERAL INFO

Title: 000298682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N
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: -558.356077549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2876 -1.7845 0.1031 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1415 -81.3272 -81.6248 -3.5174 4.0201 2.1365

JOB |

Energies

Energy Value Units
SCF Done: -558.356025645 Eh
Zero-point correction 0.243603 Eh
Thermal correction to Energy 0.256477 Eh
Thermal correction to Enthalpy 0.257421 Eh
Thermal correction to Gibbs Free Energy 0.203039 Eh
Sum of electronic and zero-point Energies -558.112423 Eh
Sum of electronic and thermal Energies -558.099549 Eh
Sum of electronic and thermal Enthalpies -558.098605 Eh
Sum of electronic and thermal Free Energies -558.152987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3414 1.4383 0.9926 2.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8538 -79.6731 -83.6934 -1.0008 -5.2195 -0.8797

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