GENERAL INFO

Title: 000244870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO5
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: -1086.20848581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3489 -1.4800 -3.4898 6.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1814 -131.1682 -131.2934 -14.1799 2.0274 -4.2752

JOB |

Energies

Energy Value Units
SCF Done: -1086.20852985 Eh
Zero-point correction 0.286799 Eh
Thermal correction to Energy 0.307026 Eh
Thermal correction to Enthalpy 0.307970 Eh
Thermal correction to Gibbs Free Energy 0.233490 Eh
Sum of electronic and zero-point Energies -1085.921731 Eh
Sum of electronic and thermal Energies -1085.901504 Eh
Sum of electronic and thermal Enthalpies -1085.900560 Eh
Sum of electronic and thermal Free Energies -1085.975040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9443 -2.4298 -3.5539 6.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9905 -135.2671 -130.5462 -12.5001 3.9886 -4.1770

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