GENERAL INFO

Title: 000288027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184465
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: -742.081447146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8709 2.8704 1.1538 6.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3754 -79.8873 -98.7308 10.6995 4.6295 3.6032

JOB |

Energies

Energy Value Units
SCF Done: -742.081472072 Eh
Zero-point correction 0.182016 Eh
Thermal correction to Energy 0.195378 Eh
Thermal correction to Enthalpy 0.196322 Eh
Thermal correction to Gibbs Free Energy 0.141812 Eh
Sum of electronic and zero-point Energies -741.899456 Eh
Sum of electronic and thermal Energies -741.886094 Eh
Sum of electronic and thermal Enthalpies -741.885150 Eh
Sum of electronic and thermal Free Energies -741.939660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9929 4.1246 -1.4478 6.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3488 -83.3594 -100.1640 -10.8550 3.3848 -0.0654

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