GENERAL INFO

Title: 000292203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -779.167010594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4965 8.0856 0.3525 9.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5443 -98.0537 -91.6078 0.2904 -0.8907 -0.7745

JOB |

Energies

Energy Value Units
SCF Done: -779.167014001 Eh
Zero-point correction 0.181233 Eh
Thermal correction to Energy 0.194636 Eh
Thermal correction to Enthalpy 0.195581 Eh
Thermal correction to Gibbs Free Energy 0.139210 Eh
Sum of electronic and zero-point Energies -778.985781 Eh
Sum of electronic and thermal Energies -778.972378 Eh
Sum of electronic and thermal Enthalpies -778.971433 Eh
Sum of electronic and thermal Free Energies -779.027804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6545 7.9785 0.6319 9.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9638 -97.5148 -91.5110 0.5157 -0.9270 -0.6319

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