GENERAL INFO

Title: 000073104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -1046.82726645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5038 -7.0801 -0.0020 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6875 -141.8697 -133.1722 -2.7774 -0.0067 0.0112

JOB |

Energies

Energy Value Units
SCF Done: -1046.82721642 Eh
Zero-point correction 0.246401 Eh
Thermal correction to Energy 0.263013 Eh
Thermal correction to Enthalpy 0.263958 Eh
Thermal correction to Gibbs Free Energy 0.202277 Eh
Sum of electronic and zero-point Energies -1046.580815 Eh
Sum of electronic and thermal Energies -1046.564203 Eh
Sum of electronic and thermal Enthalpies -1046.563259 Eh
Sum of electronic and thermal Free Energies -1046.624939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 6.9988 0.0020 7.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4475 -142.0913 -133.1704 5.9801 0.0061 0.0126

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