GENERAL INFO

Title: 000066135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 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: -516.983879219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4126 1.9065 0.1668 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8648 -63.9860 -72.7457 9.4862 -0.1577 -2.1603

JOB |

Energies

Energy Value Units
SCF Done: -516.983885623 Eh
Zero-point correction 0.187033 Eh
Thermal correction to Energy 0.197385 Eh
Thermal correction to Enthalpy 0.198329 Eh
Thermal correction to Gibbs Free Energy 0.151115 Eh
Sum of electronic and zero-point Energies -516.796853 Eh
Sum of electronic and thermal Energies -516.786500 Eh
Sum of electronic and thermal Enthalpies -516.785556 Eh
Sum of electronic and thermal Free Energies -516.832771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3185 -2.0258 0.0666 3.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4205 -65.2289 -72.6102 9.9066 0.6147 2.2938

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