GENERAL INFO

Title: 000273457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5
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: -1141.53951432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9200 -2.7127 -4.3225 6.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1815 -123.7699 -148.4852 26.2749 8.4455 1.1963

JOB |

Energies

Energy Value Units
SCF Done: -1141.53948171 Eh
Zero-point correction 0.302413 Eh
Thermal correction to Energy 0.324712 Eh
Thermal correction to Enthalpy 0.325656 Eh
Thermal correction to Gibbs Free Energy 0.246922 Eh
Sum of electronic and zero-point Energies -1141.237068 Eh
Sum of electronic and thermal Energies -1141.214770 Eh
Sum of electronic and thermal Enthalpies -1141.213825 Eh
Sum of electronic and thermal Free Energies -1141.292559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9670 3.1716 -3.9512 6.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3396 -126.0535 -147.2114 26.6918 -7.5649 -1.0446

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