GENERAL INFO

Title: 000298940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188456
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: -628.930674734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2673 -1.1774 0.3645 5.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8084 -77.9353 -83.2205 15.9930 1.0237 1.6526

JOB |

Energies

Energy Value Units
SCF Done: -628.930674255 Eh
Zero-point correction 0.171862 Eh
Thermal correction to Energy 0.184274 Eh
Thermal correction to Enthalpy 0.185218 Eh
Thermal correction to Gibbs Free Energy 0.133099 Eh
Sum of electronic and zero-point Energies -628.758813 Eh
Sum of electronic and thermal Energies -628.746400 Eh
Sum of electronic and thermal Enthalpies -628.745456 Eh
Sum of electronic and thermal Free Energies -628.797575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2668 1.2215 0.1820 5.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8059 -78.4224 -83.2052 16.4682 -1.5661 -1.3600

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