GENERAL INFO

Title: 000257955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.972050101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4547 -0.6803 0.0004 0.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2384 -83.9141 -83.3973 8.8431 -0.0035 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -628.972045034 Eh
Zero-point correction 0.173833 Eh
Thermal correction to Energy 0.185501 Eh
Thermal correction to Enthalpy 0.186445 Eh
Thermal correction to Gibbs Free Energy 0.135238 Eh
Sum of electronic and zero-point Energies -628.798212 Eh
Sum of electronic and thermal Energies -628.786544 Eh
Sum of electronic and thermal Enthalpies -628.785600 Eh
Sum of electronic and thermal Free Energies -628.836807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4589 0.6775 0.0002 0.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9947 -84.0214 -83.3972 8.7798 -0.0004 0.0001

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