GENERAL INFO

Title: 000255476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.183313216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5196 -4.1937 0.8748 5.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7121 -100.6373 -92.1064 1.9214 -3.5246 5.3136

JOB |

Energies

Energy Value Units
SCF Done: -779.183314481 Eh
Zero-point correction 0.179324 Eh
Thermal correction to Energy 0.194117 Eh
Thermal correction to Enthalpy 0.195062 Eh
Thermal correction to Gibbs Free Energy 0.136140 Eh
Sum of electronic and zero-point Energies -779.003990 Eh
Sum of electronic and thermal Energies -778.989197 Eh
Sum of electronic and thermal Enthalpies -778.988253 Eh
Sum of electronic and thermal Free Energies -779.047174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 3.6520 0.6452 5.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0093 -100.0055 -91.1983 5.3555 4.0546 -3.4706

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