GENERAL INFO

Title: 000104712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 5
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: -1238.55363294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5960 0.5176 -1.6921 6.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8504 -162.1920 -148.3296 -13.5094 -14.2985 2.9276

JOB |

Energies

Energy Value Units
SCF Done: -1238.55358606 Eh
Zero-point correction 0.310596 Eh
Thermal correction to Energy 0.333073 Eh
Thermal correction to Enthalpy 0.334017 Eh
Thermal correction to Gibbs Free Energy 0.256818 Eh
Sum of electronic and zero-point Energies -1238.242990 Eh
Sum of electronic and thermal Energies -1238.220513 Eh
Sum of electronic and thermal Enthalpies -1238.219569 Eh
Sum of electronic and thermal Free Energies -1238.296768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6609 -0.3994 1.4541 6.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4844 -161.5562 -151.4780 14.9137 8.8808 4.4541

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