GENERAL INFO

Title: 000280231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO4
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: -1011.09494796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 1.0749 -0.0013 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1982 -122.6551 -125.1325 -0.1557 -2.4050 3.5520

JOB |

Energies

Energy Value Units
SCF Done: -1011.09492751 Eh
Zero-point correction 0.282608 Eh
Thermal correction to Energy 0.299832 Eh
Thermal correction to Enthalpy 0.300776 Eh
Thermal correction to Gibbs Free Energy 0.233683 Eh
Sum of electronic and zero-point Energies -1010.812320 Eh
Sum of electronic and thermal Energies -1010.795095 Eh
Sum of electronic and thermal Enthalpies -1010.794151 Eh
Sum of electronic and thermal Free Energies -1010.861244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6544 -0.7871 -0.7059 1.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2139 -119.5982 -126.8379 -2.3713 3.5455 -0.2692

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