GENERAL INFO

Title: 000293294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190666
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: -894.649144720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0544 -1.5130 -0.0673 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4559 -92.6455 -113.2696 16.6443 2.2968 -1.2533

JOB |

Energies

Energy Value Units
SCF Done: -894.649143712 Eh
Zero-point correction 0.221632 Eh
Thermal correction to Energy 0.237964 Eh
Thermal correction to Enthalpy 0.238908 Eh
Thermal correction to Gibbs Free Energy 0.175672 Eh
Sum of electronic and zero-point Energies -894.427512 Eh
Sum of electronic and thermal Energies -894.411180 Eh
Sum of electronic and thermal Enthalpies -894.410236 Eh
Sum of electronic and thermal Free Energies -894.473471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0652 1.4921 -0.0303 3.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5809 -92.8979 -113.3772 16.8017 -2.4638 1.3261

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