GENERAL INFO

Title: 000185565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111018
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: -818.519175795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6926 3.1366 -0.4251 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4017 -76.4491 -102.6898 13.6917 -1.8624 -3.6184

JOB |

Energies

Energy Value Units
SCF Done: -818.519188262 Eh
Zero-point correction 0.208847 Eh
Thermal correction to Energy 0.224777 Eh
Thermal correction to Enthalpy 0.225721 Eh
Thermal correction to Gibbs Free Energy 0.164152 Eh
Sum of electronic and zero-point Energies -818.310341 Eh
Sum of electronic and thermal Energies -818.294411 Eh
Sum of electronic and thermal Enthalpies -818.293467 Eh
Sum of electronic and thermal Free Energies -818.355036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5794 -3.2581 0.0271 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7638 -75.2182 -103.1766 -12.7237 0.0173 0.0367

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