GENERAL INFO

Title: 000040232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -1083.82142374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8189 4.3055 0.0017 5.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8181 -130.4702 -116.2827 -17.3494 -0.0171 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1083.82155046 Eh
Zero-point correction 0.240450 Eh
Thermal correction to Energy 0.258156 Eh
Thermal correction to Enthalpy 0.259100 Eh
Thermal correction to Gibbs Free Energy 0.192457 Eh
Sum of electronic and zero-point Energies -1083.581101 Eh
Sum of electronic and thermal Energies -1083.563394 Eh
Sum of electronic and thermal Enthalpies -1083.562450 Eh
Sum of electronic and thermal Free Energies -1083.629093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 -4.6956 -0.0017 5.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2520 -135.1878 -116.2809 17.8235 0.0159 -0.0090

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