GENERAL INFO

Title: 000267690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N
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: -441.766270035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8451 2.0247 -0.2479 2.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4065 -63.4115 -66.0830 6.5688 -3.0941 2.3155

JOB |

Energies

Energy Value Units
SCF Done: -441.766280567 Eh
Zero-point correction 0.184084 Eh
Thermal correction to Energy 0.192499 Eh
Thermal correction to Enthalpy 0.193443 Eh
Thermal correction to Gibbs Free Energy 0.150834 Eh
Sum of electronic and zero-point Energies -441.582196 Eh
Sum of electronic and thermal Energies -441.573782 Eh
Sum of electronic and thermal Enthalpies -441.572838 Eh
Sum of electronic and thermal Free Energies -441.615447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7904 2.0454 -0.2588 2.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9628 -63.8658 -66.0931 6.4696 -3.0466 2.3515

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