GENERAL INFO

Title: 000190580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 5
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: -1086.30020651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 2.2482 1.0001 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6406 -127.9183 -118.5052 2.0781 2.5264 6.3392

JOB |

Energies

Energy Value Units
SCF Done: -1086.30028629 Eh
Zero-point correction 0.286229 Eh
Thermal correction to Energy 0.306737 Eh
Thermal correction to Enthalpy 0.307681 Eh
Thermal correction to Gibbs Free Energy 0.234866 Eh
Sum of electronic and zero-point Energies -1086.014058 Eh
Sum of electronic and thermal Energies -1085.993550 Eh
Sum of electronic and thermal Enthalpies -1085.992606 Eh
Sum of electronic and thermal Free Energies -1086.065420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1133 2.0273 -0.9175 2.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6556 -128.6186 -118.7081 4.5455 -1.1075 -6.6795

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