GENERAL INFO

Title: 000127688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66484
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: -1199.20947493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8196 1.9450 -2.2718 6.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2434 -131.0605 -157.8215 -19.3029 -12.1572 -1.4926

JOB |

Energies

Energy Value Units
SCF Done: -1199.20947327 Eh
Zero-point correction 0.284798 Eh
Thermal correction to Energy 0.303528 Eh
Thermal correction to Enthalpy 0.304472 Eh
Thermal correction to Gibbs Free Energy 0.238449 Eh
Sum of electronic and zero-point Energies -1198.924675 Eh
Sum of electronic and thermal Energies -1198.905945 Eh
Sum of electronic and thermal Enthalpies -1198.905001 Eh
Sum of electronic and thermal Free Energies -1198.971025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8065 1.9314 -2.3165 6.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0925 -131.0406 -157.6549 -19.4635 -11.7401 -1.9051

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