GENERAL INFO

Title: 000260932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N
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: -404.922296136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9938 -1.7193 -0.8174 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1524 -59.5821 -59.6488 -5.3859 -2.6641 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -404.922299215 Eh
Zero-point correction 0.200178 Eh
Thermal correction to Energy 0.208973 Eh
Thermal correction to Enthalpy 0.209917 Eh
Thermal correction to Gibbs Free Energy 0.166197 Eh
Sum of electronic and zero-point Energies -404.722121 Eh
Sum of electronic and thermal Energies -404.713326 Eh
Sum of electronic and thermal Enthalpies -404.712382 Eh
Sum of electronic and thermal Free Energies -404.756102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 -1.8109 0.8606 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6352 -59.8492 -59.7645 6.0386 -3.0496 0.2807

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