GENERAL INFO

Title: 000097298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 4
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: -894.669893193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 2.5211 0.8079 2.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2035 -101.6913 -113.3428 -5.8968 -2.7716 -1.2000

JOB |

Energies

Energy Value Units
SCF Done: -894.669860519 Eh
Zero-point correction 0.222476 Eh
Thermal correction to Energy 0.238392 Eh
Thermal correction to Enthalpy 0.239336 Eh
Thermal correction to Gibbs Free Energy 0.177692 Eh
Sum of electronic and zero-point Energies -894.447385 Eh
Sum of electronic and thermal Energies -894.431469 Eh
Sum of electronic and thermal Enthalpies -894.430524 Eh
Sum of electronic and thermal Free Energies -894.492168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1812 -2.5868 0.6206 2.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9877 -101.6825 -113.1014 -5.8231 2.0851 2.0609

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