GENERAL INFO

Title: 000096709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 7
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: -1273.37017130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6294 5.4769 -0.6176 7.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4778 -143.4187 -154.1667 8.8391 4.5459 3.6493

JOB |

Energies

Energy Value Units
SCF Done: -1273.37015599 Eh
Zero-point correction 0.278167 Eh
Thermal correction to Energy 0.300625 Eh
Thermal correction to Enthalpy 0.301569 Eh
Thermal correction to Gibbs Free Energy 0.226181 Eh
Sum of electronic and zero-point Energies -1273.091989 Eh
Sum of electronic and thermal Energies -1273.069531 Eh
Sum of electronic and thermal Enthalpies -1273.068587 Eh
Sum of electronic and thermal Free Energies -1273.143975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4078 5.6900 -0.0760 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7454 -142.7727 -154.5610 6.4600 -1.3076 2.1314

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