GENERAL INFO

Title: 000010227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7770
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: -895.750077548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0972 4.5328 -0.5398 4.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4962 -109.9744 -110.9584 -13.3319 0.5732 5.6699

JOB |

Energies

Energy Value Units
SCF Done: -895.750064090 Eh
Zero-point correction 0.242335 Eh
Thermal correction to Energy 0.259540 Eh
Thermal correction to Enthalpy 0.260484 Eh
Thermal correction to Gibbs Free Energy 0.197768 Eh
Sum of electronic and zero-point Energies -895.507729 Eh
Sum of electronic and thermal Energies -895.490524 Eh
Sum of electronic and thermal Enthalpies -895.489580 Eh
Sum of electronic and thermal Free Energies -895.552296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2844 4.4936 0.4435 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1724 -111.9978 -110.5406 12.4032 0.8845 -5.0166

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