GENERAL INFO

Title: 000068064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1047.03320800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7765 6.0334 1.2199 6.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5055 -119.6893 -129.0010 0.7890 2.1297 -9.2830

JOB |

Energies

Energy Value Units
SCF Done: -1047.03322780 Eh
Zero-point correction 0.260093 Eh
Thermal correction to Energy 0.279186 Eh
Thermal correction to Enthalpy 0.280130 Eh
Thermal correction to Gibbs Free Energy 0.212364 Eh
Sum of electronic and zero-point Energies -1046.773135 Eh
Sum of electronic and thermal Energies -1046.754042 Eh
Sum of electronic and thermal Enthalpies -1046.753098 Eh
Sum of electronic and thermal Free Energies -1046.820864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1427 -5.8136 1.6322 6.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3471 -118.6288 -129.7870 -1.2234 -2.2860 8.6525

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