GENERAL INFO

Title: 000294347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO5
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: -1123.10103937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4587 4.0044 -0.4219 6.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7851 -150.8156 -138.6655 -12.6874 -5.5297 -9.0279

JOB |

Energies

Energy Value Units
SCF Done: -1123.10100832 Eh
Zero-point correction 0.269207 Eh
Thermal correction to Energy 0.289793 Eh
Thermal correction to Enthalpy 0.290737 Eh
Thermal correction to Gibbs Free Energy 0.214931 Eh
Sum of electronic and zero-point Energies -1122.831801 Eh
Sum of electronic and thermal Energies -1122.811215 Eh
Sum of electronic and thermal Enthalpies -1122.810271 Eh
Sum of electronic and thermal Free Energies -1122.886077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1414 -4.3539 -0.0235 6.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6471 -149.1669 -140.9765 -9.8363 9.0886 10.3813

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