GENERAL INFO

Title: 000068222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -895.754789925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7808 -2.2217 0.1783 2.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2346 -104.7887 -112.8166 10.4834 1.3505 2.2581

JOB |

Energies

Energy Value Units
SCF Done: -895.754777671 Eh
Zero-point correction 0.242740 Eh
Thermal correction to Energy 0.259911 Eh
Thermal correction to Enthalpy 0.260855 Eh
Thermal correction to Gibbs Free Energy 0.197415 Eh
Sum of electronic and zero-point Energies -895.512038 Eh
Sum of electronic and thermal Energies -895.494866 Eh
Sum of electronic and thermal Enthalpies -895.493922 Eh
Sum of electronic and thermal Free Energies -895.557363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7350 -2.2257 0.4173 2.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0401 -104.0046 -113.2234 11.4568 0.1832 1.3994

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