GENERAL INFO

Title: 000281193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.224762408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2589 -0.0568 0.1582 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8162 -84.1748 -89.6020 9.5755 2.2674 0.7433

JOB |

Energies

Energy Value Units
SCF Done: -668.224750691 Eh
Zero-point correction 0.202176 Eh
Thermal correction to Energy 0.214955 Eh
Thermal correction to Enthalpy 0.215900 Eh
Thermal correction to Gibbs Free Energy 0.161669 Eh
Sum of electronic and zero-point Energies -668.022575 Eh
Sum of electronic and thermal Energies -668.009795 Eh
Sum of electronic and thermal Enthalpies -668.008851 Eh
Sum of electronic and thermal Free Energies -668.063082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 -0.1932 0.0405 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1923 -85.4609 -89.7416 9.1629 -0.5103 -0.5957

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