GENERAL INFO

Title: 000124759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -404.112793430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5898 -0.0677 -0.1949 4.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2786 -42.8163 -61.0316 -0.0513 -0.4604 0.6199

JOB |

Energies

Energy Value Units
SCF Done: -404.112793403 Eh
Zero-point correction 0.189394 Eh
Thermal correction to Energy 0.199049 Eh
Thermal correction to Enthalpy 0.199994 Eh
Thermal correction to Gibbs Free Energy 0.153889 Eh
Sum of electronic and zero-point Energies -403.923400 Eh
Sum of electronic and thermal Energies -403.913744 Eh
Sum of electronic and thermal Enthalpies -403.912800 Eh
Sum of electronic and thermal Free Energies -403.958905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8647 -0.1338 0.0098 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5582 -42.7927 -61.0569 -0.3501 -0.3250 -0.2137

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