GENERAL INFO

Title: 000043416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 6
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: -1046.13531307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7199 -4.4088 -0.3001 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9952 -127.7356 -119.0371 36.1015 0.4429 -3.5000

JOB |

Energies

Energy Value Units
SCF Done: -1046.13529796 Eh
Zero-point correction 0.249479 Eh
Thermal correction to Energy 0.269915 Eh
Thermal correction to Enthalpy 0.270859 Eh
Thermal correction to Gibbs Free Energy 0.197413 Eh
Sum of electronic and zero-point Energies -1045.885818 Eh
Sum of electronic and thermal Energies -1045.865383 Eh
Sum of electronic and thermal Enthalpies -1045.864439 Eh
Sum of electronic and thermal Free Energies -1045.937885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8445 4.3936 0.1700 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7935 -126.0268 -118.8586 -36.0412 0.3984 -2.7752

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