GENERAL INFO

Title: 000231086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO3
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: -742.194839229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 4.5909 0.0308 4.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4780 -105.6996 -93.0613 8.1200 0.5975 0.1260

JOB |

Energies

Energy Value Units
SCF Done: -742.194867794 Eh
Zero-point correction 0.183538 Eh
Thermal correction to Energy 0.196224 Eh
Thermal correction to Enthalpy 0.197168 Eh
Thermal correction to Gibbs Free Energy 0.143891 Eh
Sum of electronic and zero-point Energies -742.011330 Eh
Sum of electronic and thermal Energies -741.998644 Eh
Sum of electronic and thermal Enthalpies -741.997700 Eh
Sum of electronic and thermal Free Energies -742.050977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 -4.6129 -0.0036 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8752 -105.7515 -93.0774 -6.8167 0.0282 0.0042

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