GENERAL INFO

Title: 000244684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO5
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: -968.500721178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3237 0.3970 -0.0309 2.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0545 -124.7082 -102.9041 -25.8871 3.4976 8.0193

JOB |

Energies

Energy Value Units
SCF Done: -968.500740804 Eh
Zero-point correction 0.201862 Eh
Thermal correction to Energy 0.218629 Eh
Thermal correction to Enthalpy 0.219573 Eh
Thermal correction to Gibbs Free Energy 0.154957 Eh
Sum of electronic and zero-point Energies -968.298879 Eh
Sum of electronic and thermal Energies -968.282112 Eh
Sum of electronic and thermal Enthalpies -968.281168 Eh
Sum of electronic and thermal Free Energies -968.345784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3036 0.4018 0.2990 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5997 -127.6113 -101.1668 -25.3761 -5.2854 -2.1290

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