GENERAL INFO

Title: 000004805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 7
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: -1083.25558451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8316 1.2704 -3.6992 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3723 -99.3490 -135.9396 4.7452 -2.0923 5.7590

JOB |

Energies

Energy Value Units
SCF Done: -1083.25559738 Eh
Zero-point correction 0.249112 Eh
Thermal correction to Energy 0.269621 Eh
Thermal correction to Enthalpy 0.270565 Eh
Thermal correction to Gibbs Free Energy 0.195633 Eh
Sum of electronic and zero-point Energies -1083.006485 Eh
Sum of electronic and thermal Energies -1082.985976 Eh
Sum of electronic and thermal Enthalpies -1082.985032 Eh
Sum of electronic and thermal Free Energies -1083.059964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8153 -1.3884 -3.6646 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0985 -99.8708 -136.4701 4.7155 2.0842 -5.3518

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