GENERAL INFO

Title: 000129389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67210
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: -1086.32721376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7094 -2.1665 -0.5818 4.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2058 -138.9671 -134.2301 -1.6196 -9.9075 3.1130

JOB |

Energies

Energy Value Units
SCF Done: -1086.32721686 Eh
Zero-point correction 0.287183 Eh
Thermal correction to Energy 0.307441 Eh
Thermal correction to Enthalpy 0.308386 Eh
Thermal correction to Gibbs Free Energy 0.236846 Eh
Sum of electronic and zero-point Energies -1086.040034 Eh
Sum of electronic and thermal Energies -1086.019776 Eh
Sum of electronic and thermal Enthalpies -1086.018831 Eh
Sum of electronic and thermal Free Energies -1086.090371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6474 -1.9545 1.2943 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6324 -140.5045 -132.7651 -1.8615 -9.5123 -1.1430

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