GENERAL INFO

Title: 000142867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -441.788503572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0302 3.0499 0.0086 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5693 -72.1689 -59.0616 -13.7036 -0.0392 -0.0408

JOB |

Energies

Energy Value Units
SCF Done: -441.788500507 Eh
Zero-point correction 0.180018 Eh
Thermal correction to Energy 0.190779 Eh
Thermal correction to Enthalpy 0.191723 Eh
Thermal correction to Gibbs Free Energy 0.141405 Eh
Sum of electronic and zero-point Energies -441.608482 Eh
Sum of electronic and thermal Energies -441.597722 Eh
Sum of electronic and thermal Enthalpies -441.596777 Eh
Sum of electronic and thermal Free Energies -441.647096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8998 0.0134 -3.1743 4.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2231 -59.0615 -73.2627 0.0585 -14.0443 0.0556

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