GENERAL INFO

Title: 000236491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.508326838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2821 0.0001 2.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3629 -96.4360 -112.3907 -0.0003 0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -893.508326839 Eh
Zero-point correction 0.201769 Eh
Thermal correction to Energy 0.216418 Eh
Thermal correction to Enthalpy 0.217362 Eh
Thermal correction to Gibbs Free Energy 0.159992 Eh
Sum of electronic and zero-point Energies -893.306557 Eh
Sum of electronic and thermal Energies -893.291909 Eh
Sum of electronic and thermal Enthalpies -893.290965 Eh
Sum of electronic and thermal Free Energies -893.348335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2820 0.0001 2.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3629 -96.0286 -112.3906 0.0000 0.0007 -0.0003

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