GENERAL INFO

Title: 000076845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -1199.32101502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8709 1.7295 -6.4868 7.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0964 -132.5295 -162.9805 8.7725 -15.1555 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1199.32101929 Eh
Zero-point correction 0.282874 Eh
Thermal correction to Energy 0.303683 Eh
Thermal correction to Enthalpy 0.304627 Eh
Thermal correction to Gibbs Free Energy 0.233966 Eh
Sum of electronic and zero-point Energies -1199.038145 Eh
Sum of electronic and thermal Energies -1199.017337 Eh
Sum of electronic and thermal Enthalpies -1199.016393 Eh
Sum of electronic and thermal Free Energies -1199.087054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0391 1.6391 -6.4334 7.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1672 -132.5458 -163.5187 8.6057 -14.1147 -0.1843

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