GENERAL INFO

Title: 000294481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO3
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: -741.020777961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8493 -3.3186 0.0174 8.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2178 -85.9246 -93.6319 5.0161 -0.0707 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -741.020776457 Eh
Zero-point correction 0.163550 Eh
Thermal correction to Energy 0.175085 Eh
Thermal correction to Enthalpy 0.176029 Eh
Thermal correction to Gibbs Free Energy 0.125727 Eh
Sum of electronic and zero-point Energies -740.857226 Eh
Sum of electronic and thermal Energies -740.845691 Eh
Sum of electronic and thermal Enthalpies -740.844747 Eh
Sum of electronic and thermal Free Energies -740.895050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8245 -3.3766 -0.0174 8.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1255 -86.0450 -93.6319 -5.0130 -0.0688 -0.0234

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