GENERAL INFO

Title: 000223040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132152
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: -1086.32640716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4568 -2.8781 -3.1539 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5808 -129.4599 -130.4236 -2.6657 -4.0797 -2.3826

JOB |

Energies

Energy Value Units
SCF Done: -1086.32642106 Eh
Zero-point correction 0.288155 Eh
Thermal correction to Energy 0.308295 Eh
Thermal correction to Enthalpy 0.309239 Eh
Thermal correction to Gibbs Free Energy 0.235882 Eh
Sum of electronic and zero-point Energies -1086.038266 Eh
Sum of electronic and thermal Energies -1086.018126 Eh
Sum of electronic and thermal Enthalpies -1086.017182 Eh
Sum of electronic and thermal Free Energies -1086.090539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 -2.8296 3.1984 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6287 -129.3446 -130.6870 2.7132 -4.2972 2.4460

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