GENERAL INFO

Title: 000198276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120457
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: -1047.91878331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 3.5023 -0.0007 3.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8332 -127.9883 -117.0650 -13.5705 -0.0129 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1047.91875056 Eh
Zero-point correction 0.263103 Eh
Thermal correction to Energy 0.281630 Eh
Thermal correction to Enthalpy 0.282574 Eh
Thermal correction to Gibbs Free Energy 0.213983 Eh
Sum of electronic and zero-point Energies -1047.655647 Eh
Sum of electronic and thermal Energies -1047.637121 Eh
Sum of electronic and thermal Enthalpies -1047.636176 Eh
Sum of electronic and thermal Free Energies -1047.704768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3513 -3.7660 0.0000 3.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4784 -136.7007 -117.0644 -17.4762 0.0208 0.0099

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