GENERAL INFO

Title: 000163944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 4
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: -1048.04666880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8690 6.0832 -2.0873 10.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7330 -126.5694 -133.9548 -20.5667 8.1031 8.7363

JOB |

Energies

Energy Value Units
SCF Done: -1048.04669182 Eh
Zero-point correction 0.267413 Eh
Thermal correction to Energy 0.286683 Eh
Thermal correction to Enthalpy 0.287628 Eh
Thermal correction to Gibbs Free Energy 0.218331 Eh
Sum of electronic and zero-point Energies -1047.779279 Eh
Sum of electronic and thermal Energies -1047.760009 Eh
Sum of electronic and thermal Enthalpies -1047.759064 Eh
Sum of electronic and thermal Free Energies -1047.828361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2006 5.5717 -2.2344 10.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1207 -124.1289 -134.6261 -20.5326 10.0188 7.7603

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