GENERAL INFO

Title: 000088395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 1 O 6
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: -1351.77695565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4326 1.9354 -1.1741 6.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0805 -173.1936 -169.5955 -5.0180 -12.3229 0.4082

JOB |

Energies

Energy Value Units
SCF Done: -1351.77697330 Eh
Zero-point correction 0.319222 Eh
Thermal correction to Energy 0.343883 Eh
Thermal correction to Enthalpy 0.344827 Eh
Thermal correction to Gibbs Free Energy 0.261466 Eh
Sum of electronic and zero-point Energies -1351.457752 Eh
Sum of electronic and thermal Energies -1351.433090 Eh
Sum of electronic and thermal Enthalpies -1351.432146 Eh
Sum of electronic and thermal Free Energies -1351.515507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3072 -2.1534 -1.4455 6.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1045 -173.3327 -168.2538 -3.2610 14.6879 0.1836

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