GENERAL INFO

Title: 000132166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74851
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: -1238.55629738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3865 -1.5823 -5.2614 5.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6956 -135.4517 -171.3619 9.0190 2.4585 0.3094

JOB |

Energies

Energy Value Units
SCF Done: -1238.55630359 Eh
Zero-point correction 0.310362 Eh
Thermal correction to Energy 0.332782 Eh
Thermal correction to Enthalpy 0.333726 Eh
Thermal correction to Gibbs Free Energy 0.258641 Eh
Sum of electronic and zero-point Energies -1238.245941 Eh
Sum of electronic and thermal Energies -1238.223522 Eh
Sum of electronic and thermal Enthalpies -1238.222578 Eh
Sum of electronic and thermal Free Energies -1238.297663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 1.6775 -5.2376 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2435 -133.9894 -171.4746 8.3234 -2.0476 0.2631

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