GENERAL INFO

Title: 000246535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO7
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: -1118.79201024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1362 1.5105 -1.7954 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3336 -135.4525 -116.1752 0.3736 9.4704 4.5155

JOB |

Energies

Energy Value Units
SCF Done: -1118.79204063 Eh
Zero-point correction 0.209364 Eh
Thermal correction to Energy 0.228328 Eh
Thermal correction to Enthalpy 0.229272 Eh
Thermal correction to Gibbs Free Energy 0.159073 Eh
Sum of electronic and zero-point Energies -1118.582677 Eh
Sum of electronic and thermal Energies -1118.563713 Eh
Sum of electronic and thermal Enthalpies -1118.562768 Eh
Sum of electronic and thermal Free Energies -1118.632968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3622 0.1577 -1.6303 6.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3560 -121.6305 -132.5708 9.0789 5.8792 8.0515

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