GENERAL INFO

Title: 000076846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -1348.32501881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1036 -1.7506 -4.6845 7.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1205 -133.5779 -178.8031 7.9528 -4.2755 -1.8156

JOB |

Energies

Energy Value Units
SCF Done: -1348.32502606 Eh
Zero-point correction 0.267460 Eh
Thermal correction to Energy 0.289427 Eh
Thermal correction to Enthalpy 0.290371 Eh
Thermal correction to Gibbs Free Energy 0.215852 Eh
Sum of electronic and zero-point Energies -1348.057566 Eh
Sum of electronic and thermal Energies -1348.035599 Eh
Sum of electronic and thermal Enthalpies -1348.034655 Eh
Sum of electronic and thermal Free Energies -1348.109174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1656 1.7005 -4.6348 7.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0451 -133.5938 -178.6243 8.1730 4.3561 1.0643

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