GENERAL INFO

Title: 000146824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 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: -1140.41994594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7218 -0.3632 -4.0141 4.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3600 -129.9481 -144.3160 18.6632 8.0209 -8.6369

JOB |

Energies

Energy Value Units
SCF Done: -1140.41995539 Eh
Zero-point correction 0.279471 Eh
Thermal correction to Energy 0.300776 Eh
Thermal correction to Enthalpy 0.301720 Eh
Thermal correction to Gibbs Free Energy 0.226713 Eh
Sum of electronic and zero-point Energies -1140.140485 Eh
Sum of electronic and thermal Energies -1140.119180 Eh
Sum of electronic and thermal Enthalpies -1140.118236 Eh
Sum of electronic and thermal Free Energies -1140.193242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 -1.5689 3.5254 4.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9574 -125.3232 -144.7512 -12.6045 -16.1512 2.6819

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