GENERAL INFO

Title: 000283134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4
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: -894.545588804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8633 2.8204 -3.2625 7.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4133 -100.9974 -114.9202 -11.2595 1.3044 -2.9710

JOB |

Energies

Energy Value Units
SCF Done: -894.545620107 Eh
Zero-point correction 0.220919 Eh
Thermal correction to Energy 0.236499 Eh
Thermal correction to Enthalpy 0.237443 Eh
Thermal correction to Gibbs Free Energy 0.178218 Eh
Sum of electronic and zero-point Energies -894.324701 Eh
Sum of electronic and thermal Energies -894.309121 Eh
Sum of electronic and thermal Enthalpies -894.308177 Eh
Sum of electronic and thermal Free Energies -894.367403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9701 -2.9227 2.9650 7.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8165 -100.1473 -115.2360 10.7543 -0.3025 -2.2343

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