GENERAL INFO

Title: 000231307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO6
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: -1043.65033496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7844 -1.1119 2.0544 9.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9849 -106.2017 -122.6001 -1.6337 -2.3335 2.7001

JOB |

Energies

Energy Value Units
SCF Done: -1043.65033631 Eh
Zero-point correction 0.205704 Eh
Thermal correction to Energy 0.223443 Eh
Thermal correction to Enthalpy 0.224387 Eh
Thermal correction to Gibbs Free Energy 0.157311 Eh
Sum of electronic and zero-point Energies -1043.444632 Eh
Sum of electronic and thermal Energies -1043.426893 Eh
Sum of electronic and thermal Enthalpies -1043.425949 Eh
Sum of electronic and thermal Free Energies -1043.493025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7970 0.2791 -2.2710 9.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1557 -106.1566 -122.6410 -0.2136 -1.7923 2.9863

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