GENERAL INFO

Title: 000144858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1
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: -442.954521789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 -0.4007 -1.3191 1.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0199 -61.3773 -69.9833 1.1772 1.2100 -2.6284

JOB |

Energies

Energy Value Units
SCF Done: -442.954515081 Eh
Zero-point correction 0.201683 Eh
Thermal correction to Energy 0.211898 Eh
Thermal correction to Enthalpy 0.212842 Eh
Thermal correction to Gibbs Free Energy 0.166344 Eh
Sum of electronic and zero-point Energies -442.752832 Eh
Sum of electronic and thermal Energies -442.742617 Eh
Sum of electronic and thermal Enthalpies -442.741673 Eh
Sum of electronic and thermal Free Energies -442.788171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7502 -0.1651 1.3853 1.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1914 -60.5307 -70.4533 -1.0586 1.7195 0.4763

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