GENERAL INFO

Title: 000079597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 4
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: -818.552528788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8561 1.4792 1.6177 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9352 -96.9579 -100.9072 -6.3826 3.7127 3.8301

JOB |

Energies

Energy Value Units
SCF Done: -818.552535957 Eh
Zero-point correction 0.210223 Eh
Thermal correction to Energy 0.225437 Eh
Thermal correction to Enthalpy 0.226381 Eh
Thermal correction to Gibbs Free Energy 0.166376 Eh
Sum of electronic and zero-point Energies -818.342313 Eh
Sum of electronic and thermal Energies -818.327099 Eh
Sum of electronic and thermal Enthalpies -818.326155 Eh
Sum of electronic and thermal Free Energies -818.386160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8891 -1.5457 1.4703 4.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2307 -96.8169 -100.3956 -6.9016 -3.7522 -3.5290

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