GENERAL INFO

Title: 000292217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.949005824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 -0.9300 -0.7812 4.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0789 -65.2770 -65.9481 1.0456 0.0209 -0.0278

JOB |

Energies

Energy Value Units
SCF Done: -516.948989540 Eh
Zero-point correction 0.186531 Eh
Thermal correction to Energy 0.197231 Eh
Thermal correction to Enthalpy 0.198175 Eh
Thermal correction to Gibbs Free Energy 0.149313 Eh
Sum of electronic and zero-point Energies -516.762459 Eh
Sum of electronic and thermal Energies -516.751759 Eh
Sum of electronic and thermal Enthalpies -516.750814 Eh
Sum of electronic and thermal Free Energies -516.799677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9617 0.7954 0.0104 4.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2503 -65.8741 -65.6495 2.8579 -0.1405 0.1465

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